2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline

C15H19BrF3NO — CID 115511701

IUPAC2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCOC2CCCCC2)c(Br)c1
InChIInChI=1S/C15H19BrF3NO/c16-13-10-11(15(17,18)19)6-7-14(13)20-8-9-21-12-4-2-1-3-5-12/h6-7,10,12,20H,1-5,8-9H2
InChIKeyMRJKXCXNQATEKS-UHFFFAOYSA-N
MW366.22 g/mol
LogP5.23
Rot. Bonds5

About 2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline

2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline (PubChem CID 115511701) has the molecular formula C15H19BrF3NO and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline
PubChem CID115511701
Molecular FormulaC15H19BrF3NO
Molecular Weight366.22 g/mol
Exact Mass365.06
IUPAC Name2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCOC2CCCCC2)c(Br)c1
InChIInChI=1S/C15H19BrF3NO/c16-13-10-11(15(17,18)19)6-7-14(13)20-8-9-21-12-4-2-1-3-5-12/h6-7,10,12,20H,1-5,8-9H2
InChIKeyMRJKXCXNQATEKS-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.22
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-cyclopentyloxyethyl)-4-(trifluoromethyl)aniline
CID 115511700
2-bromo-N-(2-piperidin-4-yloxyethyl)-4-(trifluoromethyl)aniline
CID 115511910
4-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 65484392
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
5-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 107286281
2-bromo-N-(2-cyclohexyloxyethyl)aniline
CID 55088144
2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline
CID 115512285
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
4-bromo-1-N-(2-cyclopentyloxyethyl)benzene-1,2-diamine
CID 63825845
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
4-bromo-2-N-(2-cyclopentyloxyethyl)benzene-1,2-diamine
CID 65342141
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline (CID 115511701) is 2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCCOC2CCCCC2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline?
The InChIKey is MRJKXCXNQATEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO/c16-13-10-11(15(17,18)19)6-7-14(13)20-8-9-21-12-4-2-1-3-5-12/h6-7,10,12,20H,1-5,8-9H2.
What are the key properties of 2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline?
2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline has a molecular weight of 366.22 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyclohexyloxyethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).