4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane

C19H32FN — CID 130216894

IUPAC4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane
SMILESC=CCC1(F)CCCN(CC(=C/CC)/C(C)=C\CC)CC1
InChIInChI=1S/C19H32FN/c1-5-9-17(4)18(10-6-2)16-21-14-8-12-19(20,11-7-3)13-15-21/h7,9-10H,3,5-6,8,11-16H2,1-2,4H3/b17-9-,18-10-
InChIKeyHYQUFJTVJTZBNV-XFQWXJFMSA-N
MW293.47 g/mol
LogP5.45
Rot. Bonds7

About 4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane

4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane (PubChem CID 130216894) has the molecular formula C19H32FN and a molecular weight of 293.47 g/mol. Its IUPAC name is 4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane.

Molecular Properties

Compound Name4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane
PubChem CID130216894
Molecular FormulaC19H32FN
Molecular Weight293.47 g/mol
Exact Mass293.25
IUPAC Name4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane
SMILESC=CCC1(F)CCCN(CC(=C/CC)/C(C)=C\CC)CC1
InChIInChI=1S/C19H32FN/c1-5-9-17(4)18(10-6-2)16-21-14-8-12-19(20,11-7-3)13-15-21/h7,9-10H,3,5-6,8,11-16H2,1-2,4H3/b17-9-,18-10-
InChIKeyHYQUFJTVJTZBNV-XFQWXJFMSA-N
XLogP5.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile
CID 130216942
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane
CID 134365567
(6E,8E)-6-ethenyl-N,5-diethyl-9-fluoro-N-methyldeca-6,8-dien-1-amine
CID 134365586
4-[(5-Fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane
CID 134365668
4-[(3Z,5E)-5-fluoroocta-3,5-dien-2-yl]-1-methylazepane
CID 134365685
4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane
CID 134365707
ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene
CID 143232061
4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane
CID 144635895
4-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane
CID 144635900
3-(4-fluorocyclohepta-1,3,5-trien-1-yl)-N,N-dimethylpentan-1-amine
CID 144635947
1-[2-[(4E)-4-[(Z)-5-fluoropent-3-enylidene]-5-methylidenecyclopenten-1-yl]ethyl]azepane
CID 145694256
1-(2-Fluoroethyl)-4-(4-propan-2-ylcyclohepta-1,3,5-trien-1-yl)piperidine
CID 155197837

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane?
The IUPAC name of 4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane (CID 130216894) is 4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane.
What is the SMILES notation for 4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane?
The canonical SMILES for 4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane is C=CCC1(F)CCCN(CC(=C/CC)/C(C)=C\CC)CC1.
What is the InChIKey of 4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane?
The InChIKey is HYQUFJTVJTZBNV-XFQWXJFMSA-N. The full InChI is InChI=1S/C19H32FN/c1-5-9-17(4)18(10-6-2)16-21-14-8-12-19(20,11-7-3)13-15-21/h7,9-10H,3,5-6,8,11-16H2,1-2,4H3/b17-9-,18-10-.
What are the key properties of 4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane?
4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane has a molecular weight of 293.47 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane is sourced from PubChem (CID 130216894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).