1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine

C16H21ClFN — CID 103049107

IUPAC1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
SMILESCNC(CC1=CCCCC1)Cc1cc(Cl)ccc1F
InChIInChI=1S/C16H21ClFN/c1-19-15(9-12-5-3-2-4-6-12)11-13-10-14(17)7-8-16(13)18/h5,7-8,10,15,19H,2-4,6,9,11H2,1H3
InChIKeyJKLSVZSSLIYALP-UHFFFAOYSA-N
MW281.80 g/mol
LogP4.50
Rot. Bonds5

About 1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine

1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine (PubChem CID 103049107) has the molecular formula C16H21ClFN and a molecular weight of 281.80 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
PubChem CID103049107
Molecular FormulaC16H21ClFN
Molecular Weight281.80 g/mol
Exact Mass281.13
IUPAC Name1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
SMILESCNC(CC1=CCCCC1)Cc1cc(Cl)ccc1F
InChIInChI=1S/C16H21ClFN/c1-19-15(9-12-5-3-2-4-6-12)11-13-10-14(17)7-8-16(13)18/h5,7-8,10,15,19H,2-4,6,9,11H2,1H3
InChIKeyJKLSVZSSLIYALP-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 54.50
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-(cyclohexen-1-yl)-3-(2,3-dichlorophenyl)-N-methylpropan-2-amine
CID 107309054
1-(3-bromo-2,6-difluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 106268466
1-(5-chloro-2-fluorophenyl)-3-(2,4-dichlorophenyl)-N-methylpropan-2-amine
CID 103048477
1-(cyclohexen-1-yl)-N-methyl-3-(3-methylphenyl)propan-2-amine
CID 116661499
1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 116661454
1-(cyclohexen-1-yl)-3-(2,4-difluorophenyl)-N-ethylpropan-2-amine
CID 116661880
1-(cyclohexen-1-yl)-3-(2,5-difluorophenyl)propan-2-ol
CID 116660061
1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
CID 116661242
1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661987
1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148276
1-(3-bromo-4-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116662032
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 116661541

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine (CID 103049107) is 1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine is CNC(CC1=CCCCC1)Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
The InChIKey is JKLSVZSSLIYALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN/c1-19-15(9-12-5-3-2-4-6-12)11-13-10-14(17)7-8-16(13)18/h5,7-8,10,15,19H,2-4,6,9,11H2,1H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine has a molecular weight of 281.80 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 103049107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).