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

C14H21ClFN — CID 176951443

IUPAC(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine;ethane
SMILESC=C/C(F)=C(Cl)\C(C(=C)C)=C(C)\C=N\C.CC
InChIInChI=1S/C12H15ClFN.C2H6/c1-6-10(14)12(13)11(8(2)3)9(4)7-15-5;1-2/h6-7H,1-2H2,3-5H3;1-2H3/b11-9+,12-10-,15-7+;
InChIKeyVFCWPWWYUUREPD-FTLMHIRFSA-N
MW257.78 g/mol
LogP5.21
Rot. Bonds4

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

(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine;ethane (PubChem CID 176951443) has the molecular formula C14H21ClFN and a molecular weight of 257.78 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;ethane.

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;ethane
PubChem CID176951443
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine;ethane
SMILESC=C/C(F)=C(Cl)\C(C(=C)C)=C(C)\C=N\C.CC
InChIInChI=1S/C12H15ClFN.C2H6/c1-6-10(14)12(13)11(8(2)3)9(4)7-15-5;1-2/h6-7H,1-2H2,3-5H3;1-2H3/b11-9+,12-10-,15-7+;
InChIKeyVFCWPWWYUUREPD-FTLMHIRFSA-N
XLogP5.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.78
LogP ≤ 55.21
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;ethane with MolForge

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Launch Full Analysis

Related Compounds

(3E,5E)-6-methyl-7-methylimino-5-prop-1-en-2-ylhepta-1,3,5-trien-4-amine
CID 156736104
(3Z,5Z)-4-chloro-6-ethyl-3-fluoro-7-methyl-5-prop-1-en-2-ylocta-1,3,5-triene
CID 169127725
(3Z)-3-chloro-2,4-difluoro-5-methylhexa-1,3,5-triene
CID 144827256
ethane;(3E)-3-fluoro-4,6-dimethylhepta-1,3,5-triene
CID 176957823
N,2,3-trimethylbut-2-en-1-imine
CID 123452663
(E)-3-chloro-N,2-dimethylpent-2-en-1-imine
CID 176921489
(3E)-3-chloro-2-fluoropenta-1,3-diene
CID 143057342
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811
3-ethenyl-2,5-dimethyl-4-prop-1-en-2-ylhexa-1,3,5-triene
CID 170590567
(E)-3-methyl-4-methyliminobut-2-en-2-amine
CID 167081339
(2E)-3-chloro-N,4-dimethylpenta-2,4-dien-1-imine
CID 144929616
(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene
CID 143795791

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;ethane?
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;ethane (CID 176951443) is (2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine;ethane.
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;ethane?
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;ethane is C=C/C(F)=C(Cl)\C(C(=C)C)=C(C)\C=N\C.CC.
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;ethane?
The InChIKey is VFCWPWWYUUREPD-FTLMHIRFSA-N. The full InChI is InChI=1S/C12H15ClFN.C2H6/c1-6-10(14)12(13)11(8(2)3)9(4)7-15-5;1-2/h6-7H,1-2H2,3-5H3;1-2H3/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;ethane?
(2E,4Z)-4-chloro-5-fluoro-N,2-dimethyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine;ethane has a molecular weight of 257.78 g/mol, XLogP of 5.21, 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;ethane is sourced from PubChem (CID 176951443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).