(4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine

C27H39F2N — CID 88998052

IUPAC(4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine
SMILESC=C(/C=C\C(=C/C)CCC1CC1)C(C)NC(=C)C1CC1C(=C)C(F)C/C(F)=C\CC
InChIInChI=1S/C27H39F2N/c1-7-9-24(28)16-27(29)19(4)25-17-26(25)21(6)30-20(5)18(3)10-11-22(8-2)12-13-23-14-15-23/h8-11,20,23,25-27,30H,3-4,6-7,12-17H2,1-2,5H3/b11-10-,22-8+,24-9+
InChIKeyJBCWNEBQNQPWJM-XTAYNSEHSA-N
MW415.61 g/mol
LogP7.91
Rot. Bonds14

About (4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine

(4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine (PubChem CID 88998052) has the molecular formula C27H39F2N and a molecular weight of 415.61 g/mol. Its IUPAC name is (4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine.

Molecular Properties

Compound Name(4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine
PubChem CID88998052
Molecular FormulaC27H39F2N
Molecular Weight415.61 g/mol
Exact Mass415.31
IUPAC Name(4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine
SMILESC=C(/C=C\C(=C/C)CCC1CC1)C(C)NC(=C)C1CC1C(=C)C(F)C/C(F)=C\CC
InChIInChI=1S/C27H39F2N/c1-7-9-24(28)16-27(29)19(4)25-17-26(25)21(6)30-20(5)18(3)10-11-22(8-2)12-13-23-14-15-23/h8-11,20,23,25-27,30H,3-4,6-7,12-17H2,1-2,5H3/b11-10-,22-8+,24-9+
InChIKeyJBCWNEBQNQPWJM-XTAYNSEHSA-N
XLogP7.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine?
The IUPAC name of (4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine (CID 88998052) is (4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine.
What is the SMILES notation for (4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine?
The canonical SMILES for (4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine is C=C(/C=C\C(=C/C)CCC1CC1)C(C)NC(=C)C1CC1C(=C)C(F)C/C(F)=C\CC.
What is the InChIKey of (4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine?
The InChIKey is JBCWNEBQNQPWJM-XTAYNSEHSA-N. The full InChI is InChI=1S/C27H39F2N/c1-7-9-24(28)16-27(29)19(4)25-17-26(25)21(6)30-20(5)18(3)10-11-22(8-2)12-13-23-14-15-23/h8-11,20,23,25-27,30H,3-4,6-7,12-17H2,1-2,5H3/b11-10-,22-8+,24-9+.
What are the key properties of (4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine?
(4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine has a molecular weight of 415.61 g/mol, XLogP of 7.91, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-6-(2-cyclopropylethyl)-N-[1-[2-[(5E)-3,5-difluoroocta-1,5-dien-2-yl]cyclopropyl]ethenyl]-3-methylideneocta-4,6-dien-2-amine is sourced from PubChem (CID 88998052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).