1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid

C12H12F3NO2 — CID 115450323

IUPAC1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)8-1-3-9(4-2-8)16-7-11(5-6-11)10(17)18/h1-4,16H,5-7H2,(H,17,18)
InChIKeyKGCHTHOIDKPIBA-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.98
Rot. Bonds4

About 1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid

1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450323) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115450323
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)8-1-3-9(4-2-8)16-7-11(5-6-11)10(17)18/h1-4,16H,5-7H2,(H,17,18)
InChIKeyKGCHTHOIDKPIBA-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid (CID 115450323) is 1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KGCHTHOIDKPIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)8-1-3-9(4-2-8)16-7-11(5-6-11)10(17)18/h1-4,16H,5-7H2,(H,17,18).
What are the key properties of 1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid?
1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 259.23 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).