[2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine

C17H25BrFNO — CID 43531030

IUPAC[2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Oc2ccc(F)cc2Br)C1
InChIInChI=1S/C17H25BrFNO/c1-17(2,3)12-5-4-11(10-20)16(8-12)21-15-7-6-13(19)9-14(15)18/h6-7,9,11-12,16H,4-5,8,10,20H2,1-3H3
InChIKeyVWEDUKIJLCUKGL-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.76
Rot. Bonds3

About [2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine

[2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine (PubChem CID 43531030) has the molecular formula C17H25BrFNO and a molecular weight of 358.30 g/mol. Its IUPAC name is [2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine
PubChem CID43531030
Molecular FormulaC17H25BrFNO
Molecular Weight358.30 g/mol
Exact Mass357.11
IUPAC Name[2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Oc2ccc(F)cc2Br)C1
InChIInChI=1S/C17H25BrFNO/c1-17(2,3)12-5-4-11(10-20)16(8-12)21-15-7-6-13(19)9-14(15)18/h6-7,9,11-12,16H,4-5,8,10,20H2,1-3H3
InChIKeyVWEDUKIJLCUKGL-UHFFFAOYSA-N
XLogP4.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.76
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-tert-butylcyclohexyl]methanamine?
The IUPAC name of [2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine (CID 43531030) is [2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine.
What is the SMILES notation for [2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine?
The canonical SMILES for [2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine is CC(C)(C)C1CCC(CN)C(Oc2ccc(F)cc2Br)C1.
What is the InChIKey of [2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine?
The InChIKey is VWEDUKIJLCUKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO/c1-17(2,3)12-5-4-11(10-20)16(8-12)21-15-7-6-13(19)9-14(15)18/h6-7,9,11-12,16H,4-5,8,10,20H2,1-3H3.
What are the key properties of [2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine?
[2-(2-bromo-4-fluorophenoxy)-4-tert-butylcyclohexyl]methanamine has a molecular weight of 358.30 g/mol, XLogP of 4.76, 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-tert-butylcyclohexyl]methanamine is sourced from PubChem (CID 43531030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).