3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline

C17H24F3N — CID 91356077

IUPAC3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline
SMILESCC(C)(C)c1cccc(N(C2CCCCC2)C(F)(F)F)c1
InChIInChI=1S/C17H24F3N/c1-16(2,3)13-8-7-11-15(12-13)21(17(18,19)20)14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3
InChIKeyPTNXYSYNGFEZSX-UHFFFAOYSA-N
MW299.38 g/mol
LogP5.64
Rot. Bonds2

About 3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline

3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline (PubChem CID 91356077) has the molecular formula C17H24F3N and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline
PubChem CID91356077
Molecular FormulaC17H24F3N
Molecular Weight299.38 g/mol
Exact Mass299.19
IUPAC Name3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline
SMILESCC(C)(C)c1cccc(N(C2CCCCC2)C(F)(F)F)c1
InChIInChI=1S/C17H24F3N/c1-16(2,3)13-8-7-11-15(12-13)21(17(18,19)20)14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3
InChIKeyPTNXYSYNGFEZSX-UHFFFAOYSA-N
XLogP5.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.38
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline?
The IUPAC name of 3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline (CID 91356077) is 3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline.
What is the SMILES notation for 3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline?
The canonical SMILES for 3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline is CC(C)(C)c1cccc(N(C2CCCCC2)C(F)(F)F)c1.
What is the InChIKey of 3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline?
The InChIKey is PTNXYSYNGFEZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N/c1-16(2,3)13-8-7-11-15(12-13)21(17(18,19)20)14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3.
What are the key properties of 3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline?
3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline has a molecular weight of 299.38 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-cyclohexyl-N-(trifluoromethyl)aniline is sourced from PubChem (CID 91356077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).