(3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine

C19H27F2N — CID 146754551

IUPAC(3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine
SMILESC=C(F)/C(=C(F)\C=C\C)N(CC)CCCCC1=CCCC=C1
InChIInChI=1S/C19H27F2N/c1-4-11-18(21)19(16(3)20)22(5-2)15-10-9-14-17-12-7-6-8-13-17/h4,7,11-13H,3,5-6,8-10,14-15H2,1-2H3/b11-4+,19-18-
InChIKeyROAWSORQHICMNK-ZMUUKXBTSA-N
MW307.43 g/mol
LogP6.00
Rot. Bonds9

About (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine

(3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine (PubChem CID 146754551) has the molecular formula C19H27F2N and a molecular weight of 307.43 g/mol. Its IUPAC name is (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine
PubChem CID146754551
Molecular FormulaC19H27F2N
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine
SMILESC=C(F)/C(=C(F)\C=C\C)N(CC)CCCCC1=CCCC=C1
InChIInChI=1S/C19H27F2N/c1-4-11-18(21)19(16(3)20)22(5-2)15-10-9-14-17-12-7-6-8-13-17/h4,7,11-13H,3,5-6,8-10,14-15H2,1-2H3/b11-4+,19-18-
InChIKeyROAWSORQHICMNK-ZMUUKXBTSA-N
XLogP6.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.43
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine?
The IUPAC name of (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine (CID 146754551) is (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine?
The canonical SMILES for (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine is C=C(F)/C(=C(F)\C=C\C)N(CC)CCCCC1=CCCC=C1.
What is the InChIKey of (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine?
The InChIKey is ROAWSORQHICMNK-ZMUUKXBTSA-N. The full InChI is InChI=1S/C19H27F2N/c1-4-11-18(21)19(16(3)20)22(5-2)15-10-9-14-17-12-7-6-8-13-17/h4,7,11-13H,3,5-6,8-10,14-15H2,1-2H3/b11-4+,19-18-.
What are the key properties of (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine?
(3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine has a molecular weight of 307.43 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-N-ethyl-2,4-difluorohepta-1,3,5-trien-3-amine is sourced from PubChem (CID 146754551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).