6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene

C9H10ClF3 — CID 89053817

IUPAC6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1=CC(C(F)(F)F)=CCC1Cl
InChIInChI=1S/C9H10ClF3/c1-2-6-5-7(9(11,12)13)3-4-8(6)10/h3,5,8H,2,4H2,1H3
InChIKeyNLJMTXRHBLABSR-UHFFFAOYSA-N
MW210.63 g/mol
LogP3.82
Rot. Bonds1

About 6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene

6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89053817) has the molecular formula C9H10ClF3 and a molecular weight of 210.63 g/mol. Its IUPAC name is 6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID89053817
Molecular FormulaC9H10ClF3
Molecular Weight210.63 g/mol
Exact Mass210.04
IUPAC Name6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1=CC(C(F)(F)F)=CCC1Cl
InChIInChI=1S/C9H10ClF3/c1-2-6-5-7(9(11,12)13)3-4-8(6)10/h3,5,8H,2,4H2,1H3
InChIKeyNLJMTXRHBLABSR-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.63
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Magnesium;(3-chloro-2,2,3-trifluoropropyl)benzene;bromide
CID 134892807
5-Chloro-1-methyl-4,4,5-trifluorocyclohexene
CID 10867025
4-Chloro-1-methyl-4,5,5-trifluorocyclohexene
CID 10932120
1,5-Dichloro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21290733
5-Chloro-6-fluoro-1,4-dimethylcyclohexa-1,3-diene
CID 68010480
6-Chloro-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 69024764
6-Chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
CID 70355974
5-Chloro-1-fluoro-4-methylcyclohexa-1,3-diene
CID 89003712
6-Chloro-4-fluoro-1-methylcyclohexene
CID 89093890
5-Chloro-2-fluoro-1-methylcyclohexa-1,3-diene
CID 89311761
5-Chloro-3-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 89326596
(5S)-6-chloro-3,5-dimethyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 89991316

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 89053817) is 6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene is CCC1=CC(C(F)(F)F)=CCC1Cl.
What is the InChIKey of 6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is NLJMTXRHBLABSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3/c1-2-6-5-7(9(11,12)13)3-4-8(6)10/h3,5,8H,2,4H2,1H3.
What are the key properties of 6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 210.63 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89053817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).