[2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine

C15H21BrFNO — CID 107532712

IUPAC[2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine
SMILESCC1CCC(Oc2ccc(CN)c(Br)c2F)CC1C
InChIInChI=1S/C15H21BrFNO/c1-9-3-5-12(7-10(9)2)19-13-6-4-11(8-18)14(16)15(13)17/h4,6,9-10,12H,3,5,7-8,18H2,1-2H3
InChIKeyZFEUVEWDBZMJSY-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.25
Rot. Bonds3

About [2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine

[2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine (PubChem CID 107532712) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is [2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine
PubChem CID107532712
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC Name[2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine
SMILESCC1CCC(Oc2ccc(CN)c(Br)c2F)CC1C
InChIInChI=1S/C15H21BrFNO/c1-9-3-5-12(7-10(9)2)19-13-6-4-11(8-18)14(16)15(13)17/h4,6,9-10,12H,3,5,7-8,18H2,1-2H3
InChIKeyZFEUVEWDBZMJSY-UHFFFAOYSA-N
XLogP4.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine?
The IUPAC name of [2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine (CID 107532712) is [2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine.
What is the SMILES notation for [2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine?
The canonical SMILES for [2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine is CC1CCC(Oc2ccc(CN)c(Br)c2F)CC1C.
What is the InChIKey of [2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine?
The InChIKey is ZFEUVEWDBZMJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-9-3-5-12(7-10(9)2)19-13-6-4-11(8-18)14(16)15(13)17/h4,6,9-10,12H,3,5,7-8,18H2,1-2H3.
What are the key properties of [2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine?
[2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine has a molecular weight of 330.24 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine is sourced from PubChem (CID 107532712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).