2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine

C17H25BrFNO — CID 116767753

IUPAC2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine
SMILESCNC(Cc1ccc(Br)cc1F)C1(OC)CCCC(C)C1
InChIInChI=1S/C17H25BrFNO/c1-12-5-4-8-17(11-12,21-3)16(20-2)9-13-6-7-14(18)10-15(13)19/h6-7,10,12,16,20H,4-5,8-9,11H2,1-3H3
InChIKeyJNEBBYMSVNGCNH-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.31
Rot. Bonds5

About 2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine

2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine (PubChem CID 116767753) has the molecular formula C17H25BrFNO and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine
PubChem CID116767753
Molecular FormulaC17H25BrFNO
Molecular Weight358.30 g/mol
Exact Mass357.11
IUPAC Name2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine
SMILESCNC(Cc1ccc(Br)cc1F)C1(OC)CCCC(C)C1
InChIInChI=1S/C17H25BrFNO/c1-12-5-4-8-17(11-12,21-3)16(20-2)9-13-6-7-14(18)10-15(13)19/h6-7,10,12,16,20H,4-5,8-9,11H2,1-3H3
InChIKeyJNEBBYMSVNGCNH-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine
CID 116767827
2-(4-ethylphenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine
CID 116767869
[2-(4-fluoro-2-methylphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethyl]hydrazine
CID 105277596
2-(4-bromo-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanol
CID 116710611
2-(4-bromo-2-fluorophenyl)-1-(1-methoxycyclohexyl)ethanol
CID 116753489
2-(4-bromo-2-chlorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanamine
CID 116767463
2-(2-fluorophenyl)-1-(1-methoxycyclobutyl)-N-methylethanamine
CID 116714161
[2-(3-bromophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethyl]hydrazine
CID 105277532
1-(1-methoxy-3-methylcyclohexyl)-N-methyl-3-phenylpropan-1-amine
CID 116767746
2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanol
CID 116755725
1-(1-methoxy-3-methylcyclohexyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 116767770
2-(2-bromo-4-fluorophenyl)-1-(1-methoxycyclohexyl)-N-methylethanamine
CID 116762866

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine (CID 116767753) is 2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine is CNC(Cc1ccc(Br)cc1F)C1(OC)CCCC(C)C1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine?
The InChIKey is JNEBBYMSVNGCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO/c1-12-5-4-8-17(11-12,21-3)16(20-2)9-13-6-7-14(18)10-15(13)19/h6-7,10,12,16,20H,4-5,8-9,11H2,1-3H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine?
2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine has a molecular weight of 358.30 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)-N-methylethanamine is sourced from PubChem (CID 116767753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).