(3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

C12H13ClF3NO2 — CID 9079138

IUPAC(3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILESC[C@](O)(CC(=O)NCc1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-11(19,12(14,15)16)6-10(18)17-7-8-4-2-3-5-9(8)13/h2-5,19H,6-7H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyNTHVPJCYAYMZFD-NSHDSACASA-N
MW295.69 g/mol
LogP2.66
Rot. Bonds4

About (3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

(3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (PubChem CID 9079138) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is (3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
PubChem CID9079138
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name(3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILESC[C@](O)(CC(=O)NCc1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C12H13ClF3NO2/c1-11(19,12(14,15)16)6-10(18)17-7-8-4-2-3-5-9(8)13/h2-5,19H,6-7H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyNTHVPJCYAYMZFD-NSHDSACASA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47801553
2-amino-N-[(2-chlorophenyl)methyl]-2-methylbutanamide
CID 79796852
2-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263929
N-[(2-chlorophenyl)methyl]-4-oxopentanamide
CID 60636911
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
N-[(2-chlorophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 2679601
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
N-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 2679540
2-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62820582
N-[(2-chlorophenyl)methyl]-N'-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide
CID 56764248
N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide
CID 95367454
2-[tert-butyl-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]acetic acid
CID 79263016

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (CID 9079138) is (3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for (3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The canonical SMILES for (3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is C[C@](O)(CC(=O)NCc1ccccc1Cl)C(F)(F)F.
What is the InChIKey of (3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The InChIKey is NTHVPJCYAYMZFD-NSHDSACASA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-11(19,12(14,15)16)6-10(18)17-7-8-4-2-3-5-9(8)13/h2-5,19H,6-7H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
(3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide has a molecular weight of 295.69 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 9079138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).