2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

C12H13F3N2O3 — CID 61181255

IUPAC2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESCCC(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-2-9(10(18)19)17-11(20)16-8-5-3-7(4-6-8)12(13,14)15/h3-6,9H,2H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJAPVIGKXGDEVLW-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.69
Rot. Bonds4

About 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid

2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 61181255) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID61181255
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
SMILESCCC(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-2-9(10(18)19)17-11(20)16-8-5-3-7(4-6-8)12(13,14)15/h3-6,9H,2H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJAPVIGKXGDEVLW-UHFFFAOYSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744
1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 64994242
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
2-methyl-2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoic acid
CID 78098301
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid (CID 61181255) is 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is CCC(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is JAPVIGKXGDEVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-2-9(10(18)19)17-11(20)16-8-5-3-7(4-6-8)12(13,14)15/h3-6,9H,2H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid?
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 61181255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).