(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine

C12H15ClFN — CID 176951444

IUPAC(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine
SMILESC=C/C(F)=C(Cl)\C(C(=C)C)=C(C)\C=N\C
InChIInChI=1S/C12H15ClFN/c1-6-10(14)12(13)11(8(2)3)9(4)7-15-5/h6-7H,1-2H2,3-5H3/b11-9+,12-10-,15-7+
InChIKeyHWDHODDGNVCGHL-XSZKLHFNSA-N
MW227.71 g/mol
LogP4.19
Rot. Bonds4

About (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine

(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine (PubChem CID 176951444) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine.

Molecular Properties

Compound Name(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine
PubChem CID176951444
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine
SMILESC=C/C(F)=C(Cl)\C(C(=C)C)=C(C)\C=N\C
InChIInChI=1S/C12H15ClFN/c1-6-10(14)12(13)11(8(2)3)9(4)7-15-5/h6-7H,1-2H2,3-5H3/b11-9+,12-10-,15-7+
InChIKeyHWDHODDGNVCGHL-XSZKLHFNSA-N
XLogP4.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 54.19
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'}

Analyze (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[(2E)-2-chloropenta-2,4-dienyl]-3-fluoro-2-methylidenepent-3-en-1-imine
CID 134343094
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CID 145480550
(5Z,7E)-2-chloro-7-fluoro-N-methyl-4-methylidenenona-1,5,7-trien-3-imine
CID 166807621
(4E,5E)-5-(2-chloroprop-2-enylidene)-3-ethenyl-4-ethylidene-2-fluoropyridine
CID 171555436
6-(2-chloroethyl)-4-fluoro-2H-azepine
CID 172235565
(2Z,3Z,5Z)-4-fluoro-N,3,6-trimethyl-2-propylideneocta-3,5,7-trien-1-imine
CID 143621189
1-(5-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine
CID 143995117
(E)-3-chloro-N-methyl-2-methylidenepent-3-en-1-imine
CID 88971032
3-Chloro-4-ethylidene-5-methylidenepyridine
CID 123707183
5-ethenyl-N,4-dimethyl-2-methylidenehepta-4,6-dienimidoyl chloride
CID 132223270
(2E)-5-chloro-N,2-dimethylhepta-2,6-dien-1-imine
CID 139435606
1-(4-chloro-3,5-dimethylcyclohepta-1,3,5,6-tetraen-1-yl)-N-methylmethanimine
CID 144230263

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine?
The IUPAC name of (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine (CID 176951444) is (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine.
What is the SMILES notation for (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine?
The canonical SMILES for (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine is C=C/C(F)=C(Cl)\C(C(=C)C)=C(C)\C=N\C.
What is the InChIKey of (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine?
The InChIKey is HWDHODDGNVCGHL-XSZKLHFNSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-6-10(14)12(13)11(8(2)3)9(4)7-15-5/h6-7H,1-2H2,3-5H3/b11-9+,12-10-,15-7+.
What are the key properties of (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine?
(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine has a molecular weight of 227.71 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine is sourced from PubChem (CID 176951444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).