3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine

C15H25F2N — CID 144692188

IUPAC3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine
SMILESC=C1CC(C)CC(CCCNC(=C)C(C)(F)F)C1
InChIInChI=1S/C15H25F2N/c1-11-8-12(2)10-14(9-11)6-5-7-18-13(3)15(4,16)17/h12,14,18H,1,3,5-10H2,2,4H3
InChIKeyLWLFBDJFEITMNM-UHFFFAOYSA-N
MW257.37 g/mol
LogP4.52
Rot. Bonds6

About 3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine

3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine (PubChem CID 144692188) has the molecular formula C15H25F2N and a molecular weight of 257.37 g/mol. Its IUPAC name is 3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine.

Molecular Properties

Compound Name3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine
PubChem CID144692188
Molecular FormulaC15H25F2N
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine
SMILESC=C1CC(C)CC(CCCNC(=C)C(C)(F)F)C1
InChIInChI=1S/C15H25F2N/c1-11-8-12(2)10-14(9-11)6-5-7-18-13(3)15(4,16)17/h12,14,18H,1,3,5-10H2,2,4H3
InChIKeyLWLFBDJFEITMNM-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine?
The IUPAC name of 3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine (CID 144692188) is 3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine.
What is the SMILES notation for 3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine?
The canonical SMILES for 3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine is C=C1CC(C)CC(CCCNC(=C)C(C)(F)F)C1.
What is the InChIKey of 3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine?
The InChIKey is LWLFBDJFEITMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2N/c1-11-8-12(2)10-14(9-11)6-5-7-18-13(3)15(4,16)17/h12,14,18H,1,3,5-10H2,2,4H3.
What are the key properties of 3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine?
3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine has a molecular weight of 257.37 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[3-(3-methyl-5-methylidenecyclohexyl)propyl]but-1-en-2-amine is sourced from PubChem (CID 144692188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).