(5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine

C27H40F3N — CID 166907321

IUPAC(5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine
SMILESC=C/C(F)=C(C)\C(=C/C)CC(C(=C)NC(/C=C(\C)F)=C/C(=C)F)C(C)C(C)C(C)(C)C
InChIInChI=1S/C27H40F3N/c1-12-23(20(6)26(30)13-2)16-25(19(5)21(7)27(9,10)11)22(8)31-24(14-17(3)28)15-18(4)29/h12-15,19,21,25,31H,2-3,8,16H2,1,4-7,9-11H3/b18-15+,23-12-,24-14+,26-20+
InChIKeyAEVHAEPWDBERQO-ZVDGQRALSA-N
MW435.62 g/mol
LogP9.03
Rot. Bonds11

About (5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine

(5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine (PubChem CID 166907321) has the molecular formula C27H40F3N and a molecular weight of 435.62 g/mol. Its IUPAC name is (5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine.

Molecular Properties

Compound Name(5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine
PubChem CID166907321
Molecular FormulaC27H40F3N
Molecular Weight435.62 g/mol
Exact Mass435.31
IUPAC Name(5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine
SMILESC=C/C(F)=C(C)\C(=C/C)CC(C(=C)NC(/C=C(\C)F)=C/C(=C)F)C(C)C(C)C(C)(C)C
InChIInChI=1S/C27H40F3N/c1-12-23(20(6)26(30)13-2)16-25(19(5)21(7)27(9,10)11)22(8)31-24(14-17(3)28)15-18(4)29/h12-15,19,21,25,31H,2-3,8,16H2,1,4-7,9-11H3/b18-15+,23-12-,24-14+,26-20+
InChIKeyAEVHAEPWDBERQO-ZVDGQRALSA-N
XLogP9.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 59.03
H-Bond Donors ≤ 51
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 (5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine?
The IUPAC name of (5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine (CID 166907321) is (5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine.
What is the SMILES notation for (5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine?
The canonical SMILES for (5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine is C=C/C(F)=C(C)\C(=C/C)CC(C(=C)NC(/C=C(\C)F)=C/C(=C)F)C(C)C(C)C(C)(C)C.
What is the InChIKey of (5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine?
The InChIKey is AEVHAEPWDBERQO-ZVDGQRALSA-N. The full InChI is InChI=1S/C27H40F3N/c1-12-23(20(6)26(30)13-2)16-25(19(5)21(7)27(9,10)11)22(8)31-24(14-17(3)28)15-18(4)29/h12-15,19,21,25,31H,2-3,8,16H2,1,4-7,9-11H3/b18-15+,23-12-,24-14+,26-20+.
What are the key properties of (5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine?
(5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine has a molecular weight of 435.62 g/mol, XLogP of 9.03, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6E)-N-[(3E,5E)-2,6-difluorohepta-1,3,5-trien-4-yl]-5-ethylidene-7-fluoro-6-methyl-3-(3,4,4-trimethylpentan-2-yl)nona-1,6,8-trien-2-amine is sourced from PubChem (CID 166907321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).