[2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine

C14H19BrFNO — CID 43531027

IUPAC[2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine
SMILESCC1CCC(CN)C(Oc2ccc(F)cc2Br)C1
InChIInChI=1S/C14H19BrFNO/c1-9-2-3-10(8-17)14(6-9)18-13-5-4-11(16)7-12(13)15/h4-5,7,9-10,14H,2-3,6,8,17H2,1H3
InChIKeyFAOVAQRYHXVLQI-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.73
Rot. Bonds3

About [2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine

[2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine (PubChem CID 43531027) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is [2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine
PubChem CID43531027
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name[2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine
SMILESCC1CCC(CN)C(Oc2ccc(F)cc2Br)C1
InChIInChI=1S/C14H19BrFNO/c1-9-2-3-10(8-17)14(6-9)18-13-5-4-11(16)7-12(13)15/h4-5,7,9-10,14H,2-3,6,8,17H2,1H3
InChIKeyFAOVAQRYHXVLQI-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine?
The IUPAC name of [2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine (CID 43531027) is [2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine.
What is the SMILES notation for [2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine?
The canonical SMILES for [2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine is CC1CCC(CN)C(Oc2ccc(F)cc2Br)C1.
What is the InChIKey of [2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine?
The InChIKey is FAOVAQRYHXVLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-9-2-3-10(8-17)14(6-9)18-13-5-4-11(16)7-12(13)15/h4-5,7,9-10,14H,2-3,6,8,17H2,1H3.
What are the key properties of [2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine?
[2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine has a molecular weight of 316.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-fluorophenoxy)-4-methylcyclohexyl]methanamine is sourced from PubChem (CID 43531027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).