4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one

C10H13FO — CID 45096400

IUPAC4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(F)C(C)C
InChIInChI=1S/C10H13FO/c1-7(2)10(11)5-4-9(12)6-8(10)3/h4-7H,1-3H3
InChIKeyBUMRSWFFQYGAHD-UHFFFAOYSA-N
MW168.21 g/mol
LogP2.44
Rot. Bonds1

About 4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one

4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one (PubChem CID 45096400) has the molecular formula C10H13FO and a molecular weight of 168.21 g/mol. Its IUPAC name is 4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one
PubChem CID45096400
Molecular FormulaC10H13FO
Molecular Weight168.21 g/mol
Exact Mass168.10
IUPAC Name4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(F)C(C)C
InChIInChI=1S/C10H13FO/c1-7(2)10(11)5-4-9(12)6-8(10)3/h4-7H,1-3H3
InChIKeyBUMRSWFFQYGAHD-UHFFFAOYSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one (CID 45096400) is 4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one is CC1=CC(=O)C=CC1(F)C(C)C.
What is the InChIKey of 4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one?
The InChIKey is BUMRSWFFQYGAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO/c1-7(2)10(11)5-4-9(12)6-8(10)3/h4-7H,1-3H3.
What are the key properties of 4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one?
4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one has a molecular weight of 168.21 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 45096400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).