(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide

C14H17F3N2O4 — CID 9076650

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)C[C@](C)(O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4/c1-9(10-5-4-6-11(7-10)19(22)23)18(3)12(20)8-13(2,21)14(15,16)17/h4-7,9,21H,8H2,1-3H3/t9-,13+/m1/s1
InChIKeyOAIFQUOTUWKMJD-RNCFNFMXSA-N
MW334.29 g/mol
LogP2.82
Rot. Bonds5

About (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide

(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide (PubChem CID 9076650) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
PubChem CID9076650
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)C[C@](C)(O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O4/c1-9(10-5-4-6-11(7-10)19(22)23)18(3)12(20)8-13(2,21)14(15,16)17/h4-7,9,21H,8H2,1-3H3/t9-,13+/m1/s1
InChIKeyOAIFQUOTUWKMJD-RNCFNFMXSA-N
XLogP2.82
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea
CID 86778967
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 46457472
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 46566201

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide (CID 9076650) is (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide is C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)C[C@](C)(O)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide?
The InChIKey is OAIFQUOTUWKMJD-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-9(10-5-4-6-11(7-10)19(22)23)18(3)12(20)8-13(2,21)14(15,16)17/h4-7,9,21H,8H2,1-3H3/t9-,13+/m1/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide?
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide has a molecular weight of 334.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide is sourced from PubChem (CID 9076650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).