(3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene

C9H10ClF3 — CID 88909259

IUPAC(3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene
SMILESC=C(/C(Cl)=C\C=C(C)C)C(F)(F)F
InChIInChI=1S/C9H10ClF3/c1-6(2)4-5-8(10)7(3)9(11,12)13/h4-5H,3H2,1-2H3/b8-5+
InChIKeySFUPTEHSOZRTRL-VMPITWQZSA-N
MW210.63 g/mol
LogP4.19
Rot. Bonds2

About (3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene

(3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene (PubChem CID 88909259) has the molecular formula C9H10ClF3 and a molecular weight of 210.63 g/mol. Its IUPAC name is (3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene
PubChem CID88909259
Molecular FormulaC9H10ClF3
Molecular Weight210.63 g/mol
Exact Mass210.04
IUPAC Name(3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene
SMILESC=C(/C(Cl)=C\C=C(C)C)C(F)(F)F
InChIInChI=1S/C9H10ClF3/c1-6(2)4-5-8(10)7(3)9(11,12)13/h4-5H,3H2,1-2H3/b8-5+
InChIKeySFUPTEHSOZRTRL-VMPITWQZSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.63
LogP ≤ 54.19
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

(2E,4E)-1,1,1-trifluoro-2,3,4-trimethylhexa-2,4-diene
CID 20607797
7,7-Difluoro-4-methylhepta-1,2,4-triene
CID 57033913
7,7,7-Trifluoro-4-methylhepta-1,2,4-triene
CID 57250833
(4E)-2,4-dimethyl-3-(trifluoromethyl)hexa-2,4-diene
CID 59092808
1-Chloro-7-fluoro-4,5-dimethylcyclohepta-1,3,5-triene
CID 68267650
(1Z,3Z)-5-chloro-5,8-dimethyl-8-(trifluoromethyl)cycloocta-1,3,6-triene
CID 70320041
(1Z,3Z,8S)-5-chloro-5,8-dimethyl-8-(trifluoromethyl)cycloocta-1,3,6-triene
CID 71193173
(1Z,3Z,5Z)-2-chloro-1-fluoro-4-methylhepta-1,3,5-triene
CID 87152714
(2E,4Z)-1,1,1-trifluoro-2,4-dimethylhexa-2,4-diene
CID 87412099
(3Z,5E)-4-chloro-3-fluoro-6-methylocta-1,3,5-triene
CID 88067913
(3Z)-3-chloro-6-methyl-4-(trifluoromethyl)hepta-1,3,5-triene
CID 88583444
(2Z,4Z)-2-chloro-3-(trifluoromethyl)hexa-2,4-diene
CID 88884809

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene?
The IUPAC name of (3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene (CID 88909259) is (3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene?
The canonical SMILES for (3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene is C=C(/C(Cl)=C\C=C(C)C)C(F)(F)F.
What is the InChIKey of (3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene?
The InChIKey is SFUPTEHSOZRTRL-VMPITWQZSA-N. The full InChI is InChI=1S/C9H10ClF3/c1-6(2)4-5-8(10)7(3)9(11,12)13/h4-5H,3H2,1-2H3/b8-5+.
What are the key properties of (3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene?
(3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene has a molecular weight of 210.63 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chloro-6-methyl-2-(trifluoromethyl)hepta-1,3,5-triene is sourced from PubChem (CID 88909259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).