2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine

C31H46FN — CID 176541324

IUPAC2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine
SMILESC=C(/C=C(\CCC)C(C)(C)F)C1=C(NC(C)/C(C(=C)C)=C(\C)CCC)C=C=CC(C(C)C)=C1
InChIInChI=1S/C31H46FN/c1-12-15-23(7)30(22(5)6)25(9)33-29-18-14-17-26(21(3)4)20-28(29)24(8)19-27(16-13-2)31(10,11)32/h17-21,25,33H,5,8,12-13,15-16H2,1-4,6-7,9-11H3/b27-19+,30-23+
InChIKeyGLGSBFWNTAQZNB-UPRZPIBHSA-N
MW451.71 g/mol
LogP9.25
Rot. Bonds12

About 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine

2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine (PubChem CID 176541324) has the molecular formula C31H46FN and a molecular weight of 451.71 g/mol. Its IUPAC name is 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine.

Molecular Properties

Compound Name2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine
PubChem CID176541324
Molecular FormulaC31H46FN
Molecular Weight451.71 g/mol
Exact Mass451.36
IUPAC Name2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine
SMILESC=C(/C=C(\CCC)C(C)(C)F)C1=C(NC(C)/C(C(=C)C)=C(\C)CCC)C=C=CC(C(C)C)=C1
InChIInChI=1S/C31H46FN/c1-12-15-23(7)30(22(5)6)25(9)33-29-18-14-17-26(21(3)4)20-28(29)24(8)19-27(16-13-2)31(10,11)32/h17-21,25,33H,5,8,12-13,15-16H2,1-4,6-7,9-11H3/b27-19+,30-23+
InChIKeyGLGSBFWNTAQZNB-UPRZPIBHSA-N
XLogP9.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.71
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine with MolForge

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Related Compounds

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
4-ethyl-3-fluoro-N,6-dimethylcyclohepta-2,4-dien-1-amine
CID 123988716
3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
CID 130285114
N-[2-[2-(2-ethylpentyl)-5-fluorocyclohepta-2,4-dien-1-yl]ethyl]propan-2-amine
CID 130371419
N-[1-(4-fluorocyclopenta-1,3-dien-1-yl)ethyl]-2-methylbutan-1-amine
CID 130392642
1-(7-fluorocyclohepta-1,6-dien-1-yl)-N-propylbutan-1-amine
CID 132198554
(3E,5Z)-6-N-(1-cyclopropylpropyl)-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
CID 134187781
6-(1-aminopropyl)-N-[(6Z,10Z)-12-fluoro-4,10-dimethyl-9-propan-2-ylidenedodeca-6,10-dien-4-yl]cyclohepta-1,3,4,6-tetraen-1-amine
CID 134478957
4-methyl-N-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dienyl]cyclohept-2-en-1-amine
CID 138662155
(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine
CID 139423605
N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine
CID 146578963
(3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine
CID 155002025

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine?
The IUPAC name of 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine (CID 176541324) is 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine.
What is the SMILES notation for 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine?
The canonical SMILES for 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine is C=C(/C=C(\CCC)C(C)(C)F)C1=C(NC(C)/C(C(=C)C)=C(\C)CCC)C=C=CC(C(C)C)=C1.
What is the InChIKey of 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine?
The InChIKey is GLGSBFWNTAQZNB-UPRZPIBHSA-N. The full InChI is InChI=1S/C31H46FN/c1-12-15-23(7)30(22(5)6)25(9)33-29-18-14-17-26(21(3)4)20-28(29)24(8)19-27(16-13-2)31(10,11)32/h17-21,25,33H,5,8,12-13,15-16H2,1-4,6-7,9-11H3/b27-19+,30-23+.
What are the key properties of 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine?
2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine has a molecular weight of 451.71 g/mol, XLogP of 9.25, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-(2-fluoropropan-2-yl)hepta-1,3-dien-2-yl]-N-[(E)-4-methyl-3-prop-1-en-2-ylhept-3-en-2-yl]-4-propan-2-ylcyclohepta-1,3,5,6-tetraen-1-amine is sourced from PubChem (CID 176541324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).