(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one

C15H21ClFNO — CID 59671063

IUPAC(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H21ClFNO/c1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11/h5-7,9-10,12,18H,8H2,1-4H3/t12-/m1/s1
InChIKeyJYUJZPQYOUBSMV-GFCCVEGCSA-N
MW285.79 g/mol
LogP3.79
Rot. Bonds6

About (2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one

(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one (PubChem CID 59671063) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
PubChem CID59671063
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H21ClFNO/c1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11/h5-7,9-10,12,18H,8H2,1-4H3/t12-/m1/s1
InChIKeyJYUJZPQYOUBSMV-GFCCVEGCSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 66767599
(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59670756
(2S)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59670713
2-(3,4-dichlorophenyl)-4-methyl-1-(methylamino)pentan-3-one
CID 143606930
(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671117
5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one
CID 143606857
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 77305921
(4R)-6-amino-4-(3,4-dichlorophenyl)-2-methylhexan-3-one
CID 155260604
2-(4-chlorophenyl)-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine
CID 58458215
2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
CID 149125323
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-N,N-dimethylacetamide
CID 83069532
2-bromo-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]acetamide
CID 156527982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one (CID 59671063) is (2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for (2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one is CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(F)c1.
What is the InChIKey of (2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The InChIKey is JYUJZPQYOUBSMV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11/h5-7,9-10,12,18H,8H2,1-4H3/t12-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one has a molecular weight of 285.79 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 59671063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).