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

C13H15F3N2O3 — CID 65219510

IUPAC2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-2-8(11(19)20)7-17-12(21)18-10-6-4-3-5-9(10)13(14,15)16/h3-6,8H,2,7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyMUFUFRXUTRJMTF-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.94
Rot. Bonds5

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

2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid (PubChem CID 65219510) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
PubChem CID65219510
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-2-8(11(19)20)7-17-12(21)18-10-6-4-3-5-9(10)13(14,15)16/h3-6,8H,2,7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyMUFUFRXUTRJMTF-UHFFFAOYSA-N
XLogP2.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 66106705
(2S)-2-ethyl-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 7321292
(2S)-2-hydroxy-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 107835137
2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 65219270
2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid
CID 65219312
1-(2-hydroxy-3-phenylpropyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 56765329
2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 65223662
1-[2,2-bis(furan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 131702607
2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219830
2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107642350
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 111119324

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid (CID 65219510) is 2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid?
The InChIKey is MUFUFRXUTRJMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-2-8(11(19)20)7-17-12(21)18-10-6-4-3-5-9(10)13(14,15)16/h3-6,8H,2,7H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid?
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65219510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).