(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene

C8H10ClF — CID 143795791

IUPAC(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene
SMILESC=C/C(Cl)=C\C(F)=C(C)C
InChIInChI=1S/C8H10ClF/c1-4-7(9)5-8(10)6(2)3/h4-5H,1H2,2-3H3/b7-5+
InChIKeyLHMLPHRSBAKJPF-FNORWQNLSA-N
MW160.62 g/mol
LogP3.56
Rot. Bonds2

About (3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene

(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene (PubChem CID 143795791) has the molecular formula C8H10ClF and a molecular weight of 160.62 g/mol. Its IUPAC name is (3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene
PubChem CID143795791
Molecular FormulaC8H10ClF
Molecular Weight160.62 g/mol
Exact Mass160.05
IUPAC Name(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene
SMILESC=C/C(Cl)=C\C(F)=C(C)C
InChIInChI=1S/C8H10ClF/c1-4-7(9)5-8(10)6(2)3/h4-5H,1H2,2-3H3/b7-5+
InChIKeyLHMLPHRSBAKJPF-FNORWQNLSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.62
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3E)-5-fluoro-6-methylhepta-1,3,5-trien-3-amine
CID 145356068
(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene
CID 142076420
3,4-dichloropenta-1,3-diene
CID 91053470
(3E)-3,4-dichloropenta-1,3-diene
CID 167302623
(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
CID 134173997
(3E)-2,4-dichlorohexa-1,3,5-triene
CID 135244862
(3E,7E)-3,8-dichloro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 145158883
(3E)-4-chlorohexa-1,3,5-trien-2-ol
CID 89259712
(3E)-4-chloro-2-iodohexa-1,3,5-triene
CID 167082168
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811
(3Z)-3-ethyl-5-fluoro-2,6-dimethylhepta-1,3,5-triene
CID 145100268
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
CID 123990664

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene?
The IUPAC name of (3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene (CID 143795791) is (3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene?
The canonical SMILES for (3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene is C=C/C(Cl)=C\C(F)=C(C)C.
What is the InChIKey of (3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene?
The InChIKey is LHMLPHRSBAKJPF-FNORWQNLSA-N. The full InChI is InChI=1S/C8H10ClF/c1-4-7(9)5-8(10)6(2)3/h4-5H,1H2,2-3H3/b7-5+.
What are the key properties of (3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene?
(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene has a molecular weight of 160.62 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 143795791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).