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

C17H23ClFNO2 — CID 59670813

IUPAC(2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one
SMILESCC(C)C(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H23ClFNO2/c1-11(2)17(21)15(10-20-13-5-7-22-8-6-13)14-4-3-12(18)9-16(14)19/h3-4,9,11,13,15,20H,5-8,10H2,1-2H3/t15-/m1/s1
InChIKeyZTFMYVURZUCMQZ-OAHLLOKOSA-N
MW327.83 g/mol
LogP3.56
Rot. Bonds6

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

(2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one (PubChem CID 59670813) has the molecular formula C17H23ClFNO2 and a molecular weight of 327.83 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one
PubChem CID59670813
Molecular FormulaC17H23ClFNO2
Molecular Weight327.83 g/mol
Exact Mass327.14
IUPAC Name(2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one
SMILESCC(C)C(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)cc1F
InChIInChI=1S/C17H23ClFNO2/c1-11(2)17(21)15(10-20-13-5-7-22-8-6-13)14-4-3-12(18)9-16(14)19/h3-4,9,11,13,15,20H,5-8,10H2,1-2H3/t15-/m1/s1
InChIKeyZTFMYVURZUCMQZ-OAHLLOKOSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(2-fluoro-4-methylphenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
CID 121380484
4-fluoro-3-[(oxan-4-ylamino)methyl]benzamide
CID 43610147
N-[(4-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 63936493
2-[1-(4-chloro-2-fluorophenyl)ethylamino]-1-morpholin-4-ylethanone
CID 167966859
(2S)-1-(cyclopropylmethylamino)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 59671083
N-[(2-fluoro-5-methylphenyl)methyl]oxan-4-amine
CID 115632214
(1S)-1-(4-chloro-3-fluorophenyl)-2-(oxan-4-ylamino)ethanol
CID 97328969
(2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide
CID 67518749
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
1-(5-chloro-2-fluorophenyl)-3-(cyclopropylamino)propan-2-ol
CID 103051132
1-(3-chlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 54937624
1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 115761707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one?
The IUPAC name of (2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one (CID 59670813) is (2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one?
The canonical SMILES for (2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one is CC(C)C(=O)[C@H](CNC1CCOCC1)c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one?
The InChIKey is ZTFMYVURZUCMQZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23ClFNO2/c1-11(2)17(21)15(10-20-13-5-7-22-8-6-13)14-4-3-12(18)9-16(14)19/h3-4,9,11,13,15,20H,5-8,10H2,1-2H3/t15-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one?
(2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one has a molecular weight of 327.83 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one is sourced from PubChem (CID 59670813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).