1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine

C13H23F2N — CID 105162988

IUPAC1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(NCC)C1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2N/c1-4-16-12(9-10(2)3)11-5-7-13(14,15)8-6-11/h11-12,16H,2,4-9H2,1,3H3
InChIKeyBMVJXSMWFAJCEV-UHFFFAOYSA-N
MW231.33 g/mol
LogP3.76
Rot. Bonds5

About 1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine

1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine (PubChem CID 105162988) has the molecular formula C13H23F2N and a molecular weight of 231.33 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine
PubChem CID105162988
Molecular FormulaC13H23F2N
Molecular Weight231.33 g/mol
Exact Mass231.18
IUPAC Name1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(NCC)C1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2N/c1-4-16-12(9-10(2)3)11-5-7-13(14,15)8-6-11/h11-12,16H,2,4-9H2,1,3H3
InChIKeyBMVJXSMWFAJCEV-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.33
LogP ≤ 53.76
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
2-fluoro-5-methylidene-N-(2-methylpropyl)cyclohexan-1-amine
CID 91047197
8-methylidene-2-(trifluoromethyl)-2,3,4,4a,5,6,7,8a-octahydro-1H-quinoline
CID 91433918
2-(difluoromethyl)-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline
CID 123548028
2-fluoro-N-methyl-6-prop-1-en-2-ylcycloheptan-1-amine
CID 123961973
4-(4,4-Difluorohex-1-en-2-yl)cyclohexan-1-amine
CID 134430016
3,3-difluoro-N,7-dimethyl-6-methylideneoctan-1-amine
CID 134570911
8-fluoro-N,2-dimethyl-3-methylideneoctan-4-amine
CID 134571051
3-(4,4-difluorocyclohexyl)-N-ethylprop-1-en-2-amine
CID 138459930
4,4-difluoro-N-[4-methyl-5-[1-(4-methylpent-4-enyl)piperidin-3-yl]pentyl]cyclohexan-1-amine
CID 142528853
5-Propan-2-yl-2-(trifluoromethyl)-1,2,3,4-tetrahydropyridine
CID 146356803
4,4-Difluoro-3-prop-1-en-2-ylpiperidine
CID 149166894

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine (CID 105162988) is 1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine is C=C(C)CC(NCC)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine?
The InChIKey is BMVJXSMWFAJCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N/c1-4-16-12(9-10(2)3)11-5-7-13(14,15)8-6-11/h11-12,16H,2,4-9H2,1,3H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine?
1-(4,4-difluorocyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine has a molecular weight of 231.33 g/mol, XLogP of 3.76, 5 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-ethyl-3-methylbut-3-en-1-amine is sourced from PubChem (CID 105162988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).