4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one

C12H20F2O — CID 162564403

IUPAC4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one
SMILESCC(CCC1CCCC(=O)CC1)C(F)F
InChIInChI=1S/C12H20F2O/c1-9(12(13)14)5-6-10-3-2-4-11(15)8-7-10/h9-10,12H,2-8H2,1H3
InChIKeyHNSMGYDQTBVSEI-UHFFFAOYSA-N
MW218.29 g/mol
LogP3.82
Rot. Bonds4

About 4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one

4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one (PubChem CID 162564403) has the molecular formula C12H20F2O and a molecular weight of 218.29 g/mol. Its IUPAC name is 4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one.

Molecular Properties

Compound Name4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one
PubChem CID162564403
Molecular FormulaC12H20F2O
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one
SMILESCC(CCC1CCCC(=O)CC1)C(F)F
InChIInChI=1S/C12H20F2O/c1-9(12(13)14)5-6-10-3-2-4-11(15)8-7-10/h9-10,12H,2-8H2,1H3
InChIKeyHNSMGYDQTBVSEI-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one?
The IUPAC name of 4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one (CID 162564403) is 4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one.
What is the SMILES notation for 4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one?
The canonical SMILES for 4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one is CC(CCC1CCCC(=O)CC1)C(F)F.
What is the InChIKey of 4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one?
The InChIKey is HNSMGYDQTBVSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O/c1-9(12(13)14)5-6-10-3-2-4-11(15)8-7-10/h9-10,12H,2-8H2,1H3.
What are the key properties of 4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one?
4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one has a molecular weight of 218.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoro-3-methylbutyl)cycloheptan-1-one is sourced from PubChem (CID 162564403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).