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

C18H25BrFN — CID 116662032

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

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

1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine (PubChem CID 116662032) has the molecular formula C18H25BrFN and a molecular weight of 354.31 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
PubChem CID116662032
Molecular FormulaC18H25BrFN
Molecular Weight354.31 g/mol
Exact Mass353.12
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
SMILESCCCNC(CC1=CCCCC1)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C18H25BrFN/c1-2-10-21-16(11-14-6-4-3-5-7-14)12-15-8-9-18(20)17(19)13-15/h6,8-9,13,16,21H,2-5,7,10-12H2,1H3
InChIKeyLSXATBMPERYYAZ-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-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661987
1-(cyclohexen-1-yl)-3-(3,4-difluorophenyl)-N-ethylpropan-2-amine
CID 116661708
1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65129164
1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
CID 116661813
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661958
1-(cyclohexen-1-yl)-3-cyclopropyl-N-propylpropan-2-amine
CID 116662141
1-(cyclohexen-1-yl)-5-phenyl-N-propylpentan-2-amine
CID 116662072
1-(cyclohexen-1-yl)-3-(2-methoxyphenyl)-N-propylpropan-2-amine
CID 116662039
N-[2-(3-bromo-4-fluorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414506
N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63415531
1-(cyclohexen-1-yl)-3-(2,4-difluorophenyl)-N-ethylpropan-2-amine
CID 116661880
1-(3-bromo-2,6-difluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 106268466

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine (CID 116662032) is 1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine is CCCNC(CC1=CCCCC1)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
The InChIKey is LSXATBMPERYYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN/c1-2-10-21-16(11-14-6-4-3-5-7-14)12-15-8-9-18(20)17(19)13-15/h6,8-9,13,16,21H,2-5,7,10-12H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine?
1-(3-bromo-4-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-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine is sourced from PubChem (CID 116662032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).