(2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine

C25H31F2N — CID 166877109

IUPAC(2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine
SMILESC=C/C(=C\C)c1ccc(CC(=C)NC(/C=C(/C(=C)C)C(C)(C)F)=C/C)c(F)c1
InChIInChI=1S/C25H31F2N/c1-9-19(10-2)20-12-13-21(24(26)15-20)14-18(6)28-22(11-3)16-23(17(4)5)25(7,8)27/h9-13,15-16,28H,1,4,6,14H2,2-3,5,7-8H3/b19-10+,22-11+,23-16+
InChIKeyMBMWPRXLXJGAFN-DMTNHABMSA-N
MW383.53 g/mol
LogP7.22
Rot. Bonds9

About (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine

(2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine (PubChem CID 166877109) has the molecular formula C25H31F2N and a molecular weight of 383.53 g/mol. Its IUPAC name is (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine
PubChem CID166877109
Molecular FormulaC25H31F2N
Molecular Weight383.53 g/mol
Exact Mass383.24
IUPAC Name(2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine
SMILESC=C/C(=C\C)c1ccc(CC(=C)NC(/C=C(/C(=C)C)C(C)(C)F)=C/C)c(F)c1
InChIInChI=1S/C25H31F2N/c1-9-19(10-2)20-12-13-21(24(26)15-20)14-18(6)28-22(11-3)16-23(17(4)5)25(7,8)27/h9-13,15-16,28H,1,4,6,14H2,2-3,5,7-8H3/b19-10+,22-11+,23-16+
InChIKeyMBMWPRXLXJGAFN-DMTNHABMSA-N
XLogP7.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(3E,5E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-6,7,7-trimethylocta-1,3,5-trien-3-amine
CID 166877001
(2Z,4E)-5-(3,4-difluorophenyl)-N,3-dimethylhepta-2,4,6-trien-2-amine
CID 144500551
acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
CID 145036586
(1E)-N-[3-[4-[6-[(E)-1-chloroprop-1-enyl]-5-methylpyrazin-2-yl]-2-fluorophenyl]prop-1-en-2-yl]-1-(ethylideneamino)buta-1,3-dien-2-amine
CID 166877266
1-[(E)-but-2-en-2-yl]-3-[(3E)-penta-1,3-dien-3-yl]benzene
CID 145141155
5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine
CID 166877006
1-chloro-4-[(3Z)-penta-1,3-dien-3-yl]benzene
CID 58174508
2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene
CID 164591697
(1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine
CID 176970067
1-(3-methylpentan-3-yl)-4-[(3E)-penta-1,3-dien-3-yl]benzene
CID 143318084
2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid
CID 54413653
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine (CID 166877109) is (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine is C=C/C(=C\C)c1ccc(CC(=C)NC(/C=C(/C(=C)C)C(C)(C)F)=C/C)c(F)c1.
What is the InChIKey of (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine?
The InChIKey is MBMWPRXLXJGAFN-DMTNHABMSA-N. The full InChI is InChI=1S/C25H31F2N/c1-9-19(10-2)20-12-13-21(24(26)15-20)14-18(6)28-22(11-3)16-23(17(4)5)25(7,8)27/h9-13,15-16,28H,1,4,6,14H2,2-3,5,7-8H3/b19-10+,22-11+,23-16+.
What are the key properties of (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine?
(2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine has a molecular weight of 383.53 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-1-en-2-yl]-5-(2-fluoropropan-2-yl)-6-methylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 166877109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).