1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine

C12H21F2N — CID 105163449

IUPAC1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine
SMILESCNC(C=C(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2N/c1-9(2)8-11(15-3)10-4-6-12(13,14)7-5-10/h8,10-11,15H,4-7H2,1-3H3
InChIKeyJQBLAMWLSZHVEY-UHFFFAOYSA-N
MW217.30 g/mol
LogP3.37
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine

1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine (PubChem CID 105163449) has the molecular formula C12H21F2N and a molecular weight of 217.30 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine
PubChem CID105163449
Molecular FormulaC12H21F2N
Molecular Weight217.30 g/mol
Exact Mass217.16
IUPAC Name1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine
SMILESCNC(C=C(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2N/c1-9(2)8-11(15-3)10-4-6-12(13,14)7-5-10/h8,10-11,15H,4-7H2,1-3H3
InChIKeyJQBLAMWLSZHVEY-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 53.37
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

2-[5-(Trifluoromethyl)hept-1-en-2-yl]piperidine
CID 70329148
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
N-methyl-3-(trifluoromethyl)cyclohex-2-en-1-amine
CID 89073810
4-Ethyl-2-fluoro-5-methylcyclohex-3-en-1-amine
CID 89749912
(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine
CID 90434015
6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
6-(4-Fluoro-5-methylcyclohex-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118448092
4-Propan-2-yl-6-(trifluoromethyl)-1,2,3,6-tetrahydropyridine
CID 118697089
2-(1-fluoro-5,7-dimethylnon-6-en-4-ylidene)-N-methyl-3-(2-methylpentyl)cyclopropan-1-amine
CID 123194306
4-ethyl-2-(1-fluoro-2-methylprop-2-enyl)-N-methylhept-4-en-1-amine
CID 123263201
2,6-Diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine
CID 123409973
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine (CID 105163449) is 1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine is CNC(C=C(C)C)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine?
The InChIKey is JQBLAMWLSZHVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N/c1-9(2)8-11(15-3)10-4-6-12(13,14)7-5-10/h8,10-11,15H,4-7H2,1-3H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine?
1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine has a molecular weight of 217.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-N,3-dimethylbut-2-en-1-amine is sourced from PubChem (CID 105163449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).