1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene

C9H12ClF — CID 166537853

IUPAC1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC(F)=C(Cl)CC1
InChIInChI=1S/C9H12ClF/c1-6(2)7-3-4-8(10)9(11)5-7/h5-6H,3-4H2,1-2H3
InChIKeyZQVDDVOAWMJPGS-UHFFFAOYSA-N
MW174.65 g/mol
LogP3.78
Rot. Bonds1

About 1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene

1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene (PubChem CID 166537853) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene
PubChem CID166537853
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC(F)=C(Cl)CC1
InChIInChI=1S/C9H12ClF/c1-6(2)7-3-4-8(10)9(11)5-7/h5-6H,3-4H2,1-2H3
InChIKeyZQVDDVOAWMJPGS-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene (CID 166537853) is 1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CC(F)=C(Cl)CC1.
What is the InChIKey of 1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is ZQVDDVOAWMJPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF/c1-6(2)7-3-4-8(10)9(11)5-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene?
1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 174.65 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 166537853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).