1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid

C14H15ClF3NO3 — CID 171849054

IUPAC1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(OC(F)(F)F)c(Cl)c2)CCCCC1
InChIInChI=1S/C14H15ClF3NO3/c15-10-8-9(4-5-11(10)22-14(16,17)18)19-13(12(20)21)6-2-1-3-7-13/h4-5,8,19H,1-3,6-7H2,(H,20,21)
InChIKeyJCACUNHDDGRZFY-UHFFFAOYSA-N
MW337.73 g/mol
LogP4.44
Rot. Bonds4

About 1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid

1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid (PubChem CID 171849054) has the molecular formula C14H15ClF3NO3 and a molecular weight of 337.73 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid
PubChem CID171849054
Molecular FormulaC14H15ClF3NO3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC Name1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(OC(F)(F)F)c(Cl)c2)CCCCC1
InChIInChI=1S/C14H15ClF3NO3/c15-10-8-9(4-5-11(10)22-14(16,17)18)19-13(12(20)21)6-2-1-3-7-13/h4-5,8,19H,1-3,6-7H2,(H,20,21)
InChIKeyJCACUNHDDGRZFY-UHFFFAOYSA-N
XLogP4.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid (CID 171849054) is 1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid is O=C(O)C1(Nc2ccc(OC(F)(F)F)c(Cl)c2)CCCCC1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is JCACUNHDDGRZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO3/c15-10-8-9(4-5-11(10)22-14(16,17)18)19-13(12(20)21)6-2-1-3-7-13/h4-5,8,19H,1-3,6-7H2,(H,20,21).
What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid?
1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 337.73 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 171849054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).