2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid

C11H8F3N3O3 — CID 115911428

IUPAC2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1NC(=O)NCC(=O)O
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)7-1-2-8(6(3-7)4-15)17-10(20)16-5-9(18)19/h1-3H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyJBTWNKOUNYYAGX-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.78
Rot. Bonds3

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

2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid (PubChem CID 115911428) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid
PubChem CID115911428
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1NC(=O)NCC(=O)O
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)7-1-2-8(6(3-7)4-15)17-10(20)16-5-9(18)19/h1-3H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyJBTWNKOUNYYAGX-UHFFFAOYSA-N
XLogP1.78
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-2-cyanophenyl)carbamoylamino]acetic acid
CID 82704504
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 61264554
N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 115911191
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
CID 115911190

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid?
The IUPAC name of 2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid (CID 115911428) is 2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid.
What is the SMILES notation for 2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid?
The canonical SMILES for 2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid is N#Cc1cc(C(F)(F)F)ccc1NC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid?
The InChIKey is JBTWNKOUNYYAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)7-1-2-8(6(3-7)4-15)17-10(20)16-5-9(18)19/h1-3H,5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid?
2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid has a molecular weight of 287.20 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-4-(trifluoromethyl)phenyl]carbamoylamino]acetic acid is sourced from PubChem (CID 115911428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).