(3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride

C59H85ClF11N5O5 — CID 162215634

IUPAC(3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride
SMILESC.C.C.C.CN[C@@H](Cc1cc(F)c(F)c(F)c1)C(C)=O.CN[C@@H](Cc1ccc(F)cc1)C(C)=O.CN[C@@H](Cc1cccc(Cl)c1)C(C)=O.CN[C@@H](Cc1cccc(F)c1)C(C)=O.CN[C@@H](Cc1ccccc1F)C(C)=O.F.FF.FF
InChIInChI=1S/C11H14ClNO.C11H12F3NO.3C11H14FNO.4CH4.2F2.FH/c1-8(14)11(13-2)7-9-4-3-5-10(12)6-9;1-6(16)10(15-2)5-7-3-8(12)11(14)9(13)4-7;1-8(14)11(13-2)7-9-3-5-10(12)6-4-9;1-8(14)11(13-2)7-9-4-3-5-10(12)6-9;1-8(14)11(13-2)7-9-5-3-4-6-10(9)12;;;;;2*1-2;/h3-6,11,13H,7H2,1-2H3;3-4,10,15H,5H2,1-2H3;3*3-6,11,13H,7H2,1-2H3;4*1H4;;;1H/t11-;10-;3*11-;;;;;;;/m00000......./s1
InChIKeyZTKRHWAIKMMHBR-ZPGGKGJJSA-N
MW1188.79 g/mol
LogP12.90
Rot. Bonds20

About (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride

(3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride (PubChem CID 162215634) has the molecular formula C59H85ClF11N5O5 and a molecular weight of 1188.79 g/mol. Its IUPAC name is (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride.

Molecular Properties

Compound Name(3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride
PubChem CID162215634
Molecular FormulaC59H85ClF11N5O5
Molecular Weight1188.79 g/mol
Exact Mass1187.61
IUPAC Name(3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride
SMILESC.C.C.C.CN[C@@H](Cc1cc(F)c(F)c(F)c1)C(C)=O.CN[C@@H](Cc1ccc(F)cc1)C(C)=O.CN[C@@H](Cc1cccc(Cl)c1)C(C)=O.CN[C@@H](Cc1cccc(F)c1)C(C)=O.CN[C@@H](Cc1ccccc1F)C(C)=O.F.FF.FF
InChIInChI=1S/C11H14ClNO.C11H12F3NO.3C11H14FNO.4CH4.2F2.FH/c1-8(14)11(13-2)7-9-4-3-5-10(12)6-9;1-6(16)10(15-2)5-7-3-8(12)11(14)9(13)4-7;1-8(14)11(13-2)7-9-3-5-10(12)6-4-9;1-8(14)11(13-2)7-9-4-3-5-10(12)6-9;1-8(14)11(13-2)7-9-5-3-4-6-10(9)12;;;;;2*1-2;/h3-6,11,13H,7H2,1-2H3;3-4,10,15H,5H2,1-2H3;3*3-6,11,13H,7H2,1-2H3;4*1H4;;;1H/t11-;10-;3*11-;;;;;;;/m00000......./s1
InChIKeyZTKRHWAIKMMHBR-ZPGGKGJJSA-N
XLogP12.90
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.79
LogP ≤ 512.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride with MolForge

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Related Compounds

4-(2-fluorophenyl)-3-(methylamino)butan-2-one
CID 76637468
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
2-[[2-(3-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615049
N-[(3-chlorophenyl)methyl]-1-(2-fluorophenyl)propan-2-amine
CID 115592336
(2R)-3-(3,4-difluorophenyl)-N-methyl-2-(methylamino)propanamide
CID 10561294
3-(3-chlorophenyl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 109478347
1-(3-chlorophenyl)-3-(4-chlorophenyl)-N-methylpropan-2-amine
CID 60820361
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-N-methylpropan-2-amine
CID 62600122

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride?
The IUPAC name of (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride (CID 162215634) is (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride.
What is the SMILES notation for (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride?
The canonical SMILES for (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride is C.C.C.C.CN[C@@H](Cc1cc(F)c(F)c(F)c1)C(C)=O.CN[C@@H](Cc1ccc(F)cc1)C(C)=O.CN[C@@H](Cc1cccc(Cl)c1)C(C)=O.CN[C@@H](Cc1cccc(F)c1)C(C)=O.CN[C@@H](Cc1ccccc1F)C(C)=O.F.FF.FF.
What is the InChIKey of (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride?
The InChIKey is ZTKRHWAIKMMHBR-ZPGGKGJJSA-N. The full InChI is InChI=1S/C11H14ClNO.C11H12F3NO.3C11H14FNO.4CH4.2F2.FH/c1-8(14)11(13-2)7-9-4-3-5-10(12)6-9;1-6(16)10(15-2)5-7-3-8(12)11(14)9(13)4-7;1-8(14)11(13-2)7-9-3-5-10(12)6-4-9;1-8(14)11(13-2)7-9-4-3-5-10(12)6-9;1-8(14)11(13-2)7-9-5-3-4-6-10(9)12;;;;;2*1-2;/h3-6,11,13H,7H2,1-2H3;3-4,10,15H,5H2,1-2H3;3*3-6,11,13H,7H2,1-2H3;4*1H4;;;1H/t11-;10-;3*11-;;;;;;;/m00000......./s1.
What are the key properties of (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride?
(3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride has a molecular weight of 1188.79 g/mol, XLogP of 12.90, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-chlorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(2-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(3-fluorophenyl)-3-(methylamino)butan-2-one;(3S)-4-(4-fluorophenyl)-3-(methylamino)butan-2-one;methane;(3S)-3-(methylamino)-4-(3,4,5-trifluorophenyl)butan-2-one;molecular fluorine;hydrofluoride is sourced from PubChem (CID 162215634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).