1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene

C8H9ClF2 — CID 134441868

IUPAC1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene
SMILESCC1=CC(C(F)F)=C(Cl)CC1
InChIInChI=1S/C8H9ClF2/c1-5-2-3-7(9)6(4-5)8(10)11/h4,8H,2-3H2,1H3
InChIKeyXTCCRWCVWFVSFF-UHFFFAOYSA-N
MW178.61 g/mol
LogP3.48
Rot. Bonds1

About 1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene

1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene (PubChem CID 134441868) has the molecular formula C8H9ClF2 and a molecular weight of 178.61 g/mol. Its IUPAC name is 1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene
PubChem CID134441868
Molecular FormulaC8H9ClF2
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene
SMILESCC1=CC(C(F)F)=C(Cl)CC1
InChIInChI=1S/C8H9ClF2/c1-5-2-3-7(9)6(4-5)8(10)11/h4,8H,2-3H2,1H3
InChIKeyXTCCRWCVWFVSFF-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene (CID 134441868) is 1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene is CC1=CC(C(F)F)=C(Cl)CC1.
What is the InChIKey of 1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene?
The InChIKey is XTCCRWCVWFVSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2/c1-5-2-3-7(9)6(4-5)8(10)11/h4,8H,2-3H2,1H3.
What are the key properties of 1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene?
1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene has a molecular weight of 178.61 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(difluoromethyl)-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 134441868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).