3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene

C9H12ClF — CID 177189945

IUPAC3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1CC=C(Cl)C=C1F
InChIInChI=1S/C9H12ClF/c1-6(2)8-4-3-7(10)5-9(8)11/h3,5-6,8H,4H2,1-2H3
InChIKeyGIVUTHRZHWIEFN-UHFFFAOYSA-N
MW174.65 g/mol
LogP3.64
Rot. Bonds1

About 3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene

3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene (PubChem CID 177189945) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is 3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene
PubChem CID177189945
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1CC=C(Cl)C=C1F
InChIInChI=1S/C9H12ClF/c1-6(2)8-4-3-7(10)5-9(8)11/h3,5-6,8H,4H2,1-2H3
InChIKeyGIVUTHRZHWIEFN-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene (CID 177189945) is 3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene is CC(C)C1CC=C(Cl)C=C1F.
What is the InChIKey of 3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is GIVUTHRZHWIEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF/c1-6(2)8-4-3-7(10)5-9(8)11/h3,5-6,8H,4H2,1-2H3.
What are the key properties of 3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene?
3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 174.65 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-fluoro-6-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 177189945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).