3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline

C14H17BrF3NO2 — CID 107335818

IUPAC3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline
SMILESCOC1CCCC(Nc2ccc(OC(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C14H17BrF3NO2/c1-20-11-4-2-3-9(7-11)19-10-5-6-13(12(15)8-10)21-14(16,17)18/h5-6,8-9,11,19H,2-4,7H2,1H3
InChIKeyVNRAIHBXWJHPQZ-UHFFFAOYSA-N
MW368.19 g/mol
LogP4.72
Rot. Bonds4

About 3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline

3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline (PubChem CID 107335818) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is 3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline
PubChem CID107335818
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Name3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline
SMILESCOC1CCCC(Nc2ccc(OC(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C14H17BrF3NO2/c1-20-11-4-2-3-9(7-11)19-10-5-6-13(12(15)8-10)21-14(16,17)18/h5-6,8-9,11,19H,2-4,7H2,1H3
InChIKeyVNRAIHBXWJHPQZ-UHFFFAOYSA-N
XLogP4.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine
CID 107335985
N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine
CID 107335872
3-bromo-N-cyclopentyl-4-methoxyaniline
CID 63999867
4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one
CID 107336161
3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline
CID 107335998
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333
3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335909
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
5-bromo-4-fluoro-N-(3-methoxycyclohexyl)-2-methylaniline
CID 107591263
5-tert-butyl-2-methoxy-N-(3-methoxycyclohexyl)aniline
CID 106871662
3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335837
3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335835

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline (CID 107335818) is 3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline is COC1CCCC(Nc2ccc(OC(F)(F)F)c(Br)c2)C1.
What is the InChIKey of 3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline?
The InChIKey is VNRAIHBXWJHPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-20-11-4-2-3-9(7-11)19-10-5-6-13(12(15)8-10)21-14(16,17)18/h5-6,8-9,11,19H,2-4,7H2,1H3.
What are the key properties of 3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline?
3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline has a molecular weight of 368.19 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).