1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid

C12H10ClF3N2O3 — CID 65464806

IUPAC1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)NC1(C(=O)O)CC1
InChIInChI=1S/C12H10ClF3N2O3/c13-7-5-6(12(14,15)16)1-2-8(7)17-10(21)18-11(3-4-11)9(19)20/h1-2,5H,3-4H2,(H,19,20)(H2,17,18,21)
InChIKeyBAEJIDZQMNXNFS-UHFFFAOYSA-N
MW322.67 g/mol
LogP3.10
Rot. Bonds3

About 1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid

1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 65464806) has the molecular formula C12H10ClF3N2O3 and a molecular weight of 322.67 g/mol. Its IUPAC name is 1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid
PubChem CID65464806
Molecular FormulaC12H10ClF3N2O3
Molecular Weight322.67 g/mol
Exact Mass322.03
IUPAC Name1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)NC1(C(=O)O)CC1
InChIInChI=1S/C12H10ClF3N2O3/c13-7-5-6(12(14,15)16)1-2-8(7)17-10(21)18-11(3-4-11)9(19)20/h1-2,5H,3-4H2,(H,19,20)(H2,17,18,21)
InChIKeyBAEJIDZQMNXNFS-UHFFFAOYSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81160963
1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107809312
1-[[2-phenyl-5-(trifluoromethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 86271032
2-chloro-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 63669317
1-[[4-(trifluoromethyl)benzoyl]amino]cyclopropane-1-carboxylic acid
CID 65451385
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941371
(1S,2S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-phenylspiro[2.4]heptane-2-carboxamide
CID 86709744
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
1-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107576432
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 17102273

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid (CID 65464806) is 1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid is O=C(Nc1ccc(C(F)(F)F)cc1Cl)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is BAEJIDZQMNXNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O3/c13-7-5-6(12(14,15)16)1-2-8(7)17-10(21)18-11(3-4-11)9(19)20/h1-2,5H,3-4H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid?
1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 322.67 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 65464806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).