3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline

C15H19BrF3N — CID 79835004

IUPAC3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline
SMILESCC1(C)CCCCC1Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C15H19BrF3N/c1-14(2)6-4-3-5-13(14)20-12-8-10(15(17,18)19)7-11(16)9-12/h7-9,13,20H,3-6H2,1-2H3
InChIKeyIQDPFDKNACQONP-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.85
Rot. Bonds2

About 3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline

3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline (PubChem CID 79835004) has the molecular formula C15H19BrF3N and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline
PubChem CID79835004
Molecular FormulaC15H19BrF3N
Molecular Weight350.22 g/mol
Exact Mass349.07
IUPAC Name3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline
SMILESCC1(C)CCCCC1Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C15H19BrF3N/c1-14(2)6-4-3-5-13(14)20-12-8-10(15(17,18)19)7-11(16)9-12/h7-9,13,20H,3-6H2,1-2H3
InChIKeyIQDPFDKNACQONP-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline (CID 79835004) is 3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline is CC1(C)CCCCC1Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline?
The InChIKey is IQDPFDKNACQONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N/c1-14(2)6-4-3-5-13(14)20-12-8-10(15(17,18)19)7-11(16)9-12/h7-9,13,20H,3-6H2,1-2H3.
What are the key properties of 3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline?
3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline has a molecular weight of 350.22 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-dimethylcyclohexyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 79835004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).