(2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide

C17H21FN2 — CID 123653519

IUPAC(2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide
SMILES[H]/N=C(N)/C(C=CC)=C(/C(=C)C)C1=C(C)CC=C(F)C=C1
InChIInChI=1S/C17H21FN2/c1-5-6-15(17(19)20)16(11(2)3)14-10-9-13(18)8-7-12(14)4/h5-6,8-10H,2,7H2,1,3-4H3,(H3,19,20)/b6-5?,16-15-
InChIKeyLAHBISGZBFAYCG-QXMAESGTSA-N
MW272.37 g/mol
LogP4.50
Rot. Bonds4

About (2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide

(2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide (PubChem CID 123653519) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is (2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide.

Molecular Properties

Compound Name(2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide
PubChem CID123653519
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name(2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide
SMILES[H]/N=C(N)/C(C=CC)=C(/C(=C)C)C1=C(C)CC=C(F)C=C1
InChIInChI=1S/C17H21FN2/c1-5-6-15(17(19)20)16(11(2)3)14-10-9-13(18)8-7-12(14)4/h5-6,8-10H,2,7H2,1,3-4H3,(H3,19,20)/b6-5?,16-15-
InChIKeyLAHBISGZBFAYCG-QXMAESGTSA-N
XLogP4.50
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,3E)-2-ethylidene-4-fluorohexa-3,5-dienimidamide
CID 91021348
(2Z,3Z)-2-(1-fluoroethylidene)-4-methylhexa-3,5-dienimidamide
CID 142166721
(2E,3Z)-2-ethylidenehexa-3,5-dienimidamide
CID 117660284
(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienimidamide
CID 118642057
(4E)-2,5-dimethylhepta-2,4-dienimidamide
CID 123195726
(2Z,4E,7E,9E,11E)-2-[(E)-prop-1-enyl]trideca-2,4,7,9,11-pentaenimidamide
CID 124124173
(3E)-6-methyl-2-methylidene-3-prop-1-en-2-ylhepta-3,5-dienimidamide
CID 129299695
(Z)-2-propan-2-ylidenepent-3-enimidamide
CID 130178565
(2E,4E)-2,5-dimethylhepta-2,4-dienimidamide
CID 134409274
(3Z,5E)-6-methyl-2-methylidene-5-[(Z)-prop-1-enyl]octa-3,5,7-trienimidamide
CID 137436644
3-Methylcyclohepta-1,3,6-triene-1-carboximidamide
CID 141935343
ethane;(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienimidamide
CID 142070553

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide?
The IUPAC name of (2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide (CID 123653519) is (2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide.
What is the SMILES notation for (2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide?
The canonical SMILES for (2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide is [H]/N=C(N)/C(C=CC)=C(/C(=C)C)C1=C(C)CC=C(F)C=C1.
What is the InChIKey of (2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide?
The InChIKey is LAHBISGZBFAYCG-QXMAESGTSA-N. The full InChI is InChI=1S/C17H21FN2/c1-5-6-15(17(19)20)16(11(2)3)14-10-9-13(18)8-7-12(14)4/h5-6,8-10H,2,7H2,1,3-4H3,(H3,19,20)/b6-5?,16-15-.
What are the key properties of (2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide?
(2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide has a molecular weight of 272.37 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(5-fluoro-2-methylcyclohepta-1,4,6-trien-1-yl)-4-methyl-2-prop-1-enylpenta-2,4-dienimidamide is sourced from PubChem (CID 123653519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).