1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one

C9H15FO — CID 126500001

IUPAC1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)[C@H]1C[C@H]1F
InChIInChI=1S/C9H15FO/c1-4-9(2,3)8(11)6-5-7(6)10/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyTYVUPHQOUZJHBZ-NKWVEPMBSA-N
MW158.22 g/mol
LogP2.35
Rot. Bonds3

About 1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one

1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one (PubChem CID 126500001) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is 1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one
PubChem CID126500001
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)[C@H]1C[C@H]1F
InChIInChI=1S/C9H15FO/c1-4-9(2,3)8(11)6-5-7(6)10/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyTYVUPHQOUZJHBZ-NKWVEPMBSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one (CID 126500001) is 1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)[C@H]1C[C@H]1F.
What is the InChIKey of 1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one?
The InChIKey is TYVUPHQOUZJHBZ-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15FO/c1-4-9(2,3)8(11)6-5-7(6)10/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of 1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one?
1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one has a molecular weight of 158.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-fluorocyclopropyl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 126500001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).