N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine

C18H27BrFN — CID 106829981

IUPACN-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)cc1F)C1(C)CCCCC1
InChIInChI=1S/C18H27BrFN/c1-3-11-21-17(18(2)9-5-4-6-10-18)12-14-7-8-15(19)13-16(14)20/h7-8,13,17,21H,3-6,9-12H2,1-2H3
InChIKeyHFXDCSROOGPNEZ-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.47
Rot. Bonds6

About N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine

N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine (PubChem CID 106829981) has the molecular formula C18H27BrFN and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine
PubChem CID106829981
Molecular FormulaC18H27BrFN
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC NameN-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Br)cc1F)C1(C)CCCCC1
InChIInChI=1S/C18H27BrFN/c1-3-11-21-17(18(2)9-5-4-6-10-18)12-14-7-8-15(19)13-16(14)20/h7-8,13,17,21H,3-6,9-12H2,1-2H3
InChIKeyHFXDCSROOGPNEZ-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-2-fluorophenyl)-N-propylpropan-2-amine
CID 62601740
N-[2-(4-chloro-3-fluorophenyl)-1-(1-methylcyclopentyl)ethyl]propan-1-amine
CID 107892244
N-[2-(5-fluoro-2-methylphenyl)-1-(1-methylcyclopropyl)ethyl]propan-1-amine
CID 105374194
N-[2-(2,3-dichlorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine
CID 107311930
N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105117632
N-[2-(2,6-dichlorophenyl)-1-(1-methylcyclopentyl)ethyl]propan-1-amine
CID 115830526
N-[2-(2-methoxy-5-methylphenyl)-1-(1-methylcyclopentyl)ethyl]propan-1-amine
CID 115826614
N-[2-(4-bromo-2-fluorophenyl)-1-(3-methylcyclohexyl)ethyl]propan-1-amine
CID 63415854
1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661987
N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106827096
N-[2-(3-chlorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine
CID 106827637
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-propylbutan-2-amine
CID 64535624

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine (CID 106829981) is N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Br)cc1F)C1(C)CCCCC1.
What is the InChIKey of N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine?
The InChIKey is HFXDCSROOGPNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN/c1-3-11-21-17(18(2)9-5-4-6-10-18)12-14-7-8-15(19)13-16(14)20/h7-8,13,17,21H,3-6,9-12H2,1-2H3.
What are the key properties of N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine?
N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine has a molecular weight of 356.32 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine is sourced from PubChem (CID 106829981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).