(2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine

C31H46F2N2 — CID 174324510

IUPAC(2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine
SMILESC=CC1=C=C(C/C=C(NC(=C)C)/C(=C\CCN2CCC/C(=C\CCCCC)C2)C(C)(F)F)CCC1
InChIInChI=1S/C31H46F2N2/c1-6-8-9-10-14-28-17-12-21-35(24-28)22-13-18-29(31(5,32)33)30(34-25(3)4)20-19-27-16-11-15-26(7-2)23-27/h7,14,18,20,34H,2-3,6,8-13,15-17,19,21-22,24H2,1,4-5H3/b28-14+,29-18+,30-20-
InChIKeyGKIBXYSUEPEHHA-FPNFKPQRSA-N
MW484.72 g/mol
LogP8.78
Rot. Bonds14

About (2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine

(2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine (PubChem CID 174324510) has the molecular formula C31H46F2N2 and a molecular weight of 484.72 g/mol. Its IUPAC name is (2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine.

Molecular Properties

Compound Name(2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine
PubChem CID174324510
Molecular FormulaC31H46F2N2
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name(2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine
SMILESC=CC1=C=C(C/C=C(NC(=C)C)/C(=C\CCN2CCC/C(=C\CCCCC)C2)C(C)(F)F)CCC1
InChIInChI=1S/C31H46F2N2/c1-6-8-9-10-14-28-17-12-21-35(24-28)22-13-18-29(31(5,32)33)30(34-25(3)4)20-19-27-16-11-15-26(7-2)23-27/h7,14,18,20,34H,2-3,6,8-13,15-17,19,21-22,24H2,1,4-5H3/b28-14+,29-18+,30-20-
InChIKeyGKIBXYSUEPEHHA-FPNFKPQRSA-N
XLogP8.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine?
The IUPAC name of (2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine (CID 174324510) is (2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine.
What is the SMILES notation for (2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine?
The canonical SMILES for (2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine is C=CC1=C=C(C/C=C(NC(=C)C)/C(=C\CCN2CCC/C(=C\CCCCC)C2)C(C)(F)F)CCC1.
What is the InChIKey of (2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine?
The InChIKey is GKIBXYSUEPEHHA-FPNFKPQRSA-N. The full InChI is InChI=1S/C31H46F2N2/c1-6-8-9-10-14-28-17-12-21-35(24-28)22-13-18-29(31(5,32)33)30(34-25(3)4)20-19-27-16-11-15-26(7-2)23-27/h7,14,18,20,34H,2-3,6,8-13,15-17,19,21-22,24H2,1,4-5H3/b28-14+,29-18+,30-20-.
What are the key properties of (2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine?
(2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine has a molecular weight of 484.72 g/mol, XLogP of 8.78, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-(1,1-difluoroethyl)-1-(3-ethenylcyclohexa-1,2-dien-1-yl)-7-[(3E)-3-hexylidenepiperidin-1-yl]-N-prop-1-en-2-ylhepta-2,4-dien-3-amine is sourced from PubChem (CID 174324510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).