1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine

C18H25BrFN — CID 116661987

IUPAC1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
SMILESCCCNC(CC1=CCCCC1)Cc1ccc(Br)cc1F
InChIInChI=1S/C18H25BrFN/c1-2-10-21-17(11-14-6-4-3-5-7-14)12-15-8-9-16(19)13-18(15)20/h6,8-9,13,17,21H,2-5,7,10-12H2,1H3
InChIKeyLKSOOFWIQXGDML-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.39
Rot. Bonds7

About 1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine

1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine (PubChem CID 116661987) has the molecular formula C18H25BrFN and a molecular weight of 354.31 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
PubChem CID116661987
Molecular FormulaC18H25BrFN
Molecular Weight354.31 g/mol
Exact Mass353.12
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
SMILESCCCNC(CC1=CCCCC1)Cc1ccc(Br)cc1F
InChIInChI=1S/C18H25BrFN/c1-2-10-21-17(11-14-6-4-3-5-7-14)12-15-8-9-16(19)13-18(15)20/h6,8-9,13,17,21H,2-5,7,10-12H2,1H3
InChIKeyLKSOOFWIQXGDML-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116662032
1-(cyclohexen-1-yl)-3-(2,4-difluorophenyl)-N-ethylpropan-2-amine
CID 116661880
1-(4-bromo-2-fluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 62603016
1-(cyclohexen-1-yl)-3-(2-methoxyphenyl)-N-propylpropan-2-amine
CID 116662039
1-(4-bromo-2-fluorophenyl)-N-propylpropan-2-amine
CID 62601740
1-(cyclohexen-1-yl)-3-cyclopropyl-N-propylpropan-2-amine
CID 116662141
1-(cyclohexen-1-yl)-3-(3,4-difluorophenyl)-N-ethylpropan-2-amine
CID 116661708
N-[2-(4-bromo-2-fluorophenyl)-1-(1-methylcyclohexyl)ethyl]propan-1-amine
CID 106829981
1-(4-bromo-2-fluorophenyl)-N-ethyl-3-(4-fluorophenyl)propan-2-amine
CID 62602075
1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 116661454
N-[2-(4-bromo-2-fluorophenyl)-1-(2-methylfuran-3-yl)ethyl]propan-1-amine
CID 104790489
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661958

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine (CID 116661987) is 1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine is CCCNC(CC1=CCCCC1)Cc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
The InChIKey is LKSOOFWIQXGDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN/c1-2-10-21-17(11-14-6-4-3-5-7-14)12-15-8-9-16(19)13-18(15)20/h6,8-9,13,17,21H,2-5,7,10-12H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine has a molecular weight of 354.31 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 116661987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).