(2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C13H13F4NO3 — CID 91390875

IUPAC(2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCc1ccc(CC[C@@H](NC(=O)C(F)(F)F)C(=O)O)cc1F
InChIInChI=1S/C13H13F4NO3/c1-7-2-3-8(6-9(7)14)4-5-10(11(19)20)18-12(21)13(15,16)17/h2-3,6,10H,4-5H2,1H3,(H,18,21)(H,19,20)/t10-/m1/s1
InChIKeyNFJZHRDHPUZTMG-SNVBAGLBSA-N
MW307.24 g/mol
LogP2.20
Rot. Bonds5

About (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

(2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 91390875) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID91390875
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name(2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCc1ccc(CC[C@@H](NC(=O)C(F)(F)F)C(=O)O)cc1F
InChIInChI=1S/C13H13F4NO3/c1-7-2-3-8(6-9(7)14)4-5-10(11(19)20)18-12(21)13(15,16)17/h2-3,6,10H,4-5H2,1H3,(H,18,21)(H,19,20)/t10-/m1/s1
InChIKeyNFJZHRDHPUZTMG-SNVBAGLBSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid with MolForge

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Related Compounds

4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 156691168
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119697509
3-(2,4-dimethylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 167740736
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]-2-methylheptanamide
CID 65292863
2-[[(2S)-2-aminopropanoyl]amino]-5-(3,4-difluorophenyl)pentanoic acid
CID 155171207
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 11271129

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 91390875) is (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is Cc1ccc(CC[C@@H](NC(=O)C(F)(F)F)C(=O)O)cc1F.
What is the InChIKey of (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is NFJZHRDHPUZTMG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-7-2-3-8(6-9(7)14)4-5-10(11(19)20)18-12(21)13(15,16)17/h2-3,6,10H,4-5H2,1H3,(H,18,21)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 307.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-fluoro-4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 91390875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).