2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid

C14H16F3NO3 — CID 120523377

IUPAC2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(CCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-2-11(13(20)21)18-12(19)10-5-3-9(4-6-10)7-8-14(15,16)17/h3-6,11H,2,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyIFCIXGAMBLKCSA-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.77
Rot. Bonds6

About 2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid

2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid (PubChem CID 120523377) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid
PubChem CID120523377
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid
SMILESCCC(NC(=O)c1ccc(CCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-2-11(13(20)21)18-12(19)10-5-3-9(4-6-10)7-8-14(15,16)17/h3-6,11H,2,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyIFCIXGAMBLKCSA-UHFFFAOYSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
2-methyl-2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
CID 120515987
2-ethyl-2-[[[4-(3,3,3-trifluoropropyl)benzoyl]amino]methyl]butanoic acid
CID 120533411
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176
5-phenyl-4-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]pentanoic acid
CID 120547242
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255
2-[[4-(2-aminoethyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81077743
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid?
The IUPAC name of 2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid (CID 120523377) is 2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid is CCC(NC(=O)c1ccc(CCC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid?
The InChIKey is IFCIXGAMBLKCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-2-11(13(20)21)18-12(19)10-5-3-9(4-6-10)7-8-14(15,16)17/h3-6,11H,2,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid?
2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,3,3-trifluoropropyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 120523377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).