(E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine

C18H31F2N — CID 167104618

IUPAC(E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine
SMILESC=C/C(C(=C)CCC)=C(/C(F)F)N(C)C(CC)CCCC
InChIInChI=1S/C18H31F2N/c1-7-11-13-15(9-3)21(6)17(18(19)20)16(10-4)14(5)12-8-2/h10,15,18H,4-5,7-9,11-13H2,1-3,6H3/b17-16+
InChIKeyGBQSUPRTRWTXOV-WUKNDPDISA-N
MW299.45 g/mol
LogP5.95
Rot. Bonds11

About (E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine

(E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine (PubChem CID 167104618) has the molecular formula C18H31F2N and a molecular weight of 299.45 g/mol. Its IUPAC name is (E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine.

Molecular Properties

Compound Name(E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine
PubChem CID167104618
Molecular FormulaC18H31F2N
Molecular Weight299.45 g/mol
Exact Mass299.24
IUPAC Name(E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine
SMILESC=C/C(C(=C)CCC)=C(/C(F)F)N(C)C(CC)CCCC
InChIInChI=1S/C18H31F2N/c1-7-11-13-15(9-3)21(6)17(18(19)20)16(10-4)14(5)12-8-2/h10,15,18H,4-5,7-9,11-13H2,1-3,6H3/b17-16+
InChIKeyGBQSUPRTRWTXOV-WUKNDPDISA-N
XLogP5.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine?
The IUPAC name of (E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine (CID 167104618) is (E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine.
What is the SMILES notation for (E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine?
The canonical SMILES for (E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine is C=C/C(C(=C)CCC)=C(/C(F)F)N(C)C(CC)CCCC.
What is the InChIKey of (E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine?
The InChIKey is GBQSUPRTRWTXOV-WUKNDPDISA-N. The full InChI is InChI=1S/C18H31F2N/c1-7-11-13-15(9-3)21(6)17(18(19)20)16(10-4)14(5)12-8-2/h10,15,18H,4-5,7-9,11-13H2,1-3,6H3/b17-16+.
What are the key properties of (E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine?
(E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine has a molecular weight of 299.45 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethenyl-1,1-difluoro-N-heptan-3-yl-N-methyl-4-methylidenehept-2-en-2-amine is sourced from PubChem (CID 167104618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).