4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline

C19H20F3NO — CID 671283

IUPAC4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(C3CCCCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO/c20-19(21,22)17-12-15(23)8-11-18(17)24-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h6-13H,1-5,23H2
InChIKeyQYHHGXHCMUMLFR-UHFFFAOYSA-N
MW335.37 g/mol
LogP6.13
Rot. Bonds3

About 4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline

4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline (PubChem CID 671283) has the molecular formula C19H20F3NO and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline
PubChem CID671283
Molecular FormulaC19H20F3NO
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(C3CCCCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO/c20-19(21,22)17-12-15(23)8-11-18(17)24-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h6-13H,1-5,23H2
InChIKeyQYHHGXHCMUMLFR-UHFFFAOYSA-N
XLogP6.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.37
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline (CID 671283) is 4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(C3CCCCC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline?
The InChIKey is QYHHGXHCMUMLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO/c20-19(21,22)17-12-15(23)8-11-18(17)24-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h6-13H,1-5,23H2.
What are the key properties of 4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline?
4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline has a molecular weight of 335.37 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 671283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).