4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline

C15H19BrF3NO — CID 64759226

IUPAC4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
SMILESCOc1cc(Br)cc(C)c1NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C15H19BrF3NO/c1-9-6-11(16)8-13(21-2)14(9)20-12-5-3-4-10(7-12)15(17,18)19/h6,8,10,12,20H,3-5,7H2,1-2H3
InChIKeyCQCRASPWAVNCEV-UHFFFAOYSA-N
MW366.22 g/mol
LogP5.30
Rot. Bonds3

About 4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline

4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 64759226) has the molecular formula C15H19BrF3NO and a molecular weight of 366.22 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
PubChem CID64759226
Molecular FormulaC15H19BrF3NO
Molecular Weight366.22 g/mol
Exact Mass365.06
IUPAC Name4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline
SMILESCOc1cc(Br)cc(C)c1NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C15H19BrF3NO/c1-9-6-11(16)8-13(21-2)14(9)20-12-5-3-4-10(7-12)15(17,18)19/h6,8,10,12,20H,3-5,7H2,1-2H3
InChIKeyCQCRASPWAVNCEV-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.22
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline (CID 64759226) is 4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline is COc1cc(Br)cc(C)c1NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is CQCRASPWAVNCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO/c1-9-6-11(16)8-13(21-2)14(9)20-12-5-3-4-10(7-12)15(17,18)19/h6,8,10,12,20H,3-5,7H2,1-2H3.
What are the key properties of 4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline?
4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 366.22 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-methyl-N-[3-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 64759226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).