4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one

C10H14FNO — CID 57013892

IUPAC4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one
SMILESCC(=O)C(C)(C)C(F)c1ccc[nH]1
InChIInChI=1S/C10H14FNO/c1-7(13)10(2,3)9(11)8-5-4-6-12-8/h4-6,9,12H,1-3H3
InChIKeyRQJXJXGFEJOXKI-UHFFFAOYSA-N
MW183.23 g/mol
LogP2.64
Rot. Bonds3

About 4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one

4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one (PubChem CID 57013892) has the molecular formula C10H14FNO and a molecular weight of 183.23 g/mol. Its IUPAC name is 4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one
PubChem CID57013892
Molecular FormulaC10H14FNO
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Name4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one
SMILESCC(=O)C(C)(C)C(F)c1ccc[nH]1
InChIInChI=1S/C10H14FNO/c1-7(13)10(2,3)9(11)8-5-4-6-12-8/h4-6,9,12H,1-3H3
InChIKeyRQJXJXGFEJOXKI-UHFFFAOYSA-N
XLogP2.64
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one?
The IUPAC name of 4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one (CID 57013892) is 4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one.
What is the SMILES notation for 4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one?
The canonical SMILES for 4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one is CC(=O)C(C)(C)C(F)c1ccc[nH]1.
What is the InChIKey of 4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one?
The InChIKey is RQJXJXGFEJOXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO/c1-7(13)10(2,3)9(11)8-5-4-6-12-8/h4-6,9,12H,1-3H3.
What are the key properties of 4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one?
4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one has a molecular weight of 183.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,3-dimethyl-4-(1H-pyrrol-2-yl)butan-2-one is sourced from PubChem (CID 57013892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).