4-(2-fluoropropan-2-yl)cycloheptan-1-one

C10H17FO — CID 123284587

IUPAC4-(2-fluoropropan-2-yl)cycloheptan-1-one
SMILESCC(C)(F)C1CCCC(=O)CC1
InChIInChI=1S/C10H17FO/c1-10(2,11)8-4-3-5-9(12)7-6-8/h8H,3-7H2,1-2H3
InChIKeyPRHDRGAUEZXFDG-UHFFFAOYSA-N
MW172.24 g/mol
LogP2.88
Rot. Bonds1

About 4-(2-fluoropropan-2-yl)cycloheptan-1-one

4-(2-fluoropropan-2-yl)cycloheptan-1-one (PubChem CID 123284587) has the molecular formula C10H17FO and a molecular weight of 172.24 g/mol. Its IUPAC name is 4-(2-fluoropropan-2-yl)cycloheptan-1-one.

Molecular Properties

Compound Name4-(2-fluoropropan-2-yl)cycloheptan-1-one
PubChem CID123284587
Molecular FormulaC10H17FO
Molecular Weight172.24 g/mol
Exact Mass172.13
IUPAC Name4-(2-fluoropropan-2-yl)cycloheptan-1-one
SMILESCC(C)(F)C1CCCC(=O)CC1
InChIInChI=1S/C10H17FO/c1-10(2,11)8-4-3-5-9(12)7-6-8/h8H,3-7H2,1-2H3
InChIKeyPRHDRGAUEZXFDG-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoropropan-2-yl)cycloheptan-1-one?
The IUPAC name of 4-(2-fluoropropan-2-yl)cycloheptan-1-one (CID 123284587) is 4-(2-fluoropropan-2-yl)cycloheptan-1-one.
What is the SMILES notation for 4-(2-fluoropropan-2-yl)cycloheptan-1-one?
The canonical SMILES for 4-(2-fluoropropan-2-yl)cycloheptan-1-one is CC(C)(F)C1CCCC(=O)CC1.
What is the InChIKey of 4-(2-fluoropropan-2-yl)cycloheptan-1-one?
The InChIKey is PRHDRGAUEZXFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO/c1-10(2,11)8-4-3-5-9(12)7-6-8/h8H,3-7H2,1-2H3.
What are the key properties of 4-(2-fluoropropan-2-yl)cycloheptan-1-one?
4-(2-fluoropropan-2-yl)cycloheptan-1-one has a molecular weight of 172.24 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoropropan-2-yl)cycloheptan-1-one is sourced from PubChem (CID 123284587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).