(3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

C13H16F3NO2 — CID 9070227

IUPAC(3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILESCc1ccc(NC(=O)C[C@](C)(O)C(F)(F)F)cc1C
InChIInChI=1S/C13H16F3NO2/c1-8-4-5-10(6-9(8)2)17-11(18)7-12(3,19)13(14,15)16/h4-6,19H,7H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyFPRREVJLUHGKDZ-LBPRGKRZSA-N
MW275.27 g/mol
LogP2.95
Rot. Bonds3

About (3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide

(3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (PubChem CID 9070227) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
PubChem CID9070227
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
SMILESCc1ccc(NC(=O)C[C@](C)(O)C(F)(F)F)cc1C
InChIInChI=1S/C13H16F3NO2/c1-8-4-5-10(6-9(8)2)17-11(18)7-12(3,19)13(14,15)16/h4-6,19H,7H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKeyFPRREVJLUHGKDZ-LBPRGKRZSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 8867596
(3S)-N-(9H-fluoren-3-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9088321
3,3,3-trifluoro-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 47155694
3,3,3-trifluoro-N-(3-methyl-4-sulfamoylphenyl)propanamide
CID 43246591
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907359
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
N,N'-bis(3,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967928
3-(4-bromoanilino)-N-(3,4-dimethylphenyl)propanamide
CID 109035446
methyl 4-(3-chloro-4-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 5235209
N-(3-acetamido-4-methylphenyl)-3-amino-3-methylbutanamide
CID 64684853
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The IUPAC name of (3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (CID 9070227) is (3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for (3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The canonical SMILES for (3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is Cc1ccc(NC(=O)C[C@](C)(O)C(F)(F)F)cc1C.
What is the InChIKey of (3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
The InChIKey is FPRREVJLUHGKDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8-4-5-10(6-9(8)2)17-11(18)7-12(3,19)13(14,15)16/h4-6,19H,7H2,1-3H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?
(3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide has a molecular weight of 275.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 9070227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).