3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine

C12H18FN — CID 176952835

IUPAC3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine
SMILESC/C=C/C=C/C(C)=C/N=C(\C)C(C)F
InChIInChI=1S/C12H18FN/c1-5-6-7-8-10(2)9-14-12(4)11(3)13/h5-9,11H,1-4H3/b6-5+,8-7+,10-9+,14-12+
InChIKeyJIUFBGUZLLDXJK-WHTZFLHMSA-N
MW195.28 g/mol
LogP3.84
Rot. Bonds4

About 3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine

3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine (PubChem CID 176952835) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine.

Molecular Properties

Compound Name3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine
PubChem CID176952835
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine
SMILESC/C=C/C=C/C(C)=C/N=C(\C)C(C)F
InChIInChI=1S/C12H18FN/c1-5-6-7-8-10(2)9-14-12(4)11(3)13/h5-9,11H,1-4H3/b6-5+,8-7+,10-9+,14-12+
InChIKeyJIUFBGUZLLDXJK-WHTZFLHMSA-N
XLogP3.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(E)-N-(2-fluoro-2-methylpropyl)-3-methylpent-3-en-2-imine
CID 123979160
2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine
CID 130341015
(4Z)-N-butan-2-yl-1,1,1-trifluoro-6-methylhepta-4,6-dien-2-imine
CID 139506661
(3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine
CID 142433312
5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole
CID 143331085
ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine
CID 143347099
ethane;5-methyl-2-(trifluoromethyl)-3H-azepine
CID 143347215
(3E,5E)-7,7,7-trifluoro-3,6-dimethyl-N-prop-2-enylhepta-3,5-dien-2-imine
CID 143684725
6-[(E)-1-fluoroprop-1-enyl]-5,7-dimethyl-4H-azepine
CID 144030424
(3Z,5E)-5-fluoro-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 144296874
N-[(E)-2-chloroprop-1-enyl]-4-fluoro-6-methylidenecyclohexa-2,4-dien-1-imine
CID 145222315

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine?
The IUPAC name of 3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine (CID 176952835) is 3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine.
What is the SMILES notation for 3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine?
The canonical SMILES for 3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine is C/C=C/C=C/C(C)=C/N=C(\C)C(C)F.
What is the InChIKey of 3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine?
The InChIKey is JIUFBGUZLLDXJK-WHTZFLHMSA-N. The full InChI is InChI=1S/C12H18FN/c1-5-6-7-8-10(2)9-14-12(4)11(3)13/h5-9,11H,1-4H3/b6-5+,8-7+,10-9+,14-12+.
What are the key properties of 3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine?
3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine has a molecular weight of 195.28 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine is sourced from PubChem (CID 176952835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).