4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid

C12H11F3N2O3 — CID 106216368

IUPAC4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C12H11F3N2O3/c13-12(14,15)11(5-6-11)17-10(20)16-8-3-1-7(2-4-8)9(18)19/h1-4H,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeyYVZWGBHMJOBWGI-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.60
Rot. Bonds3

About 4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid

4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid (PubChem CID 106216368) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
PubChem CID106216368
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Name4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)NC1(C(F)(F)F)CC1
InChIInChI=1S/C12H11F3N2O3/c13-12(14,15)11(5-6-11)17-10(20)16-8-3-1-7(2-4-8)9(18)19/h1-4H,5-6H2,(H,18,19)(H2,16,17,20)
InChIKeyYVZWGBHMJOBWGI-UHFFFAOYSA-N
XLogP2.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216335
3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216302
2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216351
1-[3-(1-hydroxyethyl)phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
CID 106217887
1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea
CID 127265839
4-(2,2,3,3,3-pentafluoropropanoylamino)benzoic acid
CID 6612355
3-amino-4-methyl-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 114158343
4-(4-acetamidoanilino)benzoic acid
CID 11425691
4-(ethenylcarbamoylamino)benzoic acid
CID 76851362
4-[(2,6-difluorophenyl)carbamoylamino]benzoic acid
CID 61196504
1-[(4-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61186362
4-bromo-3-(trifluoromethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 103808061

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid (CID 106216368) is 4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)NC1(C(F)(F)F)CC1.
What is the InChIKey of 4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The InChIKey is YVZWGBHMJOBWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c13-12(14,15)11(5-6-11)17-10(20)16-8-3-1-7(2-4-8)9(18)19/h1-4H,5-6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid has a molecular weight of 288.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 106216368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).