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

C11H19F2N — CID 105108535

IUPAC1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine
SMILESC=CCC(NC)C1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2N/c1-3-4-10(14-2)9-5-7-11(12,13)8-6-9/h3,9-10,14H,1,4-8H2,2H3
InChIKeyXCLNRKYJGZRSAV-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.98
Rot. Bonds4

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

1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine (PubChem CID 105108535) has the molecular formula C11H19F2N and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine
PubChem CID105108535
Molecular FormulaC11H19F2N
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine
SMILESC=CCC(NC)C1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2N/c1-3-4-10(14-2)9-5-7-11(12,13)8-6-9/h3,9-10,14H,1,4-8H2,2H3
InChIKeyXCLNRKYJGZRSAV-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine (CID 105108535) is 1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine is C=CCC(NC)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine?
The InChIKey is XCLNRKYJGZRSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N/c1-3-4-10(14-2)9-5-7-11(12,13)8-6-9/h3,9-10,14H,1,4-8H2,2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine?
1-(4,4-difluorocyclohexyl)-N-methylbut-3-en-1-amine has a molecular weight of 203.28 g/mol, XLogP of 2.98, 4 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-methylbut-3-en-1-amine is sourced from PubChem (CID 105108535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).