4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C12H11ClF3NO3 — CID 167728511

IUPAC4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)CC(Cc1ccc(Cl)cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO3/c13-8-3-1-7(2-4-8)5-9(6-10(18)19)17-11(20)12(14,15)16/h1-4,9H,5-6H2,(H,17,20)(H,18,19)
InChIKeyMQFCLCZBWNQXMG-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.40
Rot. Bonds5

About 4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 167728511) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID167728511
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Name4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)CC(Cc1ccc(Cl)cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO3/c13-8-3-1-7(2-4-8)5-9(6-10(18)19)17-11(20)12(14,15)16/h1-4,9H,5-6H2,(H,17,20)(H,18,19)
InChIKeyMQFCLCZBWNQXMG-UHFFFAOYSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67362415
(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67361324
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
CID 69226473
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 53341147
4-(4-chlorophenyl)-3-(cyclohexylamino)butanoic acid
CID 82350551
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
(3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 87370516
4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607840
methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 25138757

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 167728511) is 4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is O=C(O)CC(Cc1ccc(Cl)cc1)NC(=O)C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is MQFCLCZBWNQXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c13-8-3-1-7(2-4-8)5-9(6-10(18)19)17-11(20)12(14,15)16/h1-4,9H,5-6H2,(H,17,20)(H,18,19).
What are the key properties of 4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 309.67 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 167728511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).