1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one

C9H14FN3O — CID 12769540

IUPAC1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C(=O)C(C)(C)CF)n1cncn1
InChIInChI=1S/C9H14FN3O/c1-7(13-6-11-5-12-13)8(14)9(2,3)4-10/h5-7H,4H2,1-3H3
InChIKeyGSYAIAOROBKMOV-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.40
Rot. Bonds4

About 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one

1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 12769540) has the molecular formula C9H14FN3O and a molecular weight of 199.23 g/mol. Its IUPAC name is 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID12769540
Molecular FormulaC9H14FN3O
Molecular Weight199.23 g/mol
Exact Mass199.11
IUPAC Name1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C(=O)C(C)(C)CF)n1cncn1
InChIInChI=1S/C9H14FN3O/c1-7(13-6-11-5-12-13)8(14)9(2,3)4-10/h5-7H,4H2,1-3H3
InChIKeyGSYAIAOROBKMOV-UHFFFAOYSA-N
XLogP1.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
CID 100877
4-Amino-1-(3,3-dimethyl-2-oxo-butyl)-1H-[1,2,4]triazol-4-ium
CID 649816
2-Butanone, 3-methyl-3-(1H-1,2,4-triazol-1-yl)-
CID 58728387
1-fluoro-1-(1H-1,2,4-triazol-1-yl)-3,3-dimethyl-2-butanone
CID 13021647
4-amino-1-(3,3-dimethyl-2-oxobutyl)-1H-1,2,4-triazol-4-ium
CID 649817
4-Fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 12769539
1-Bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12806793
4-Fluoro-3-(fluoromethyl)-3-methyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 13532500
4,4,4-Trifluoro-3,3-dimethyl-1-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 19864097
2-fluoro-2-(1H-1,2,4-triazol-1-yl)-4,4-dimethyl-3-pentanone
CID 20131579
1-Chloro-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 20136797
2,2-Difluoro-4-(1,2,4-triazol-1-yl)pentan-3-one
CID 54386914

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one (CID 12769540) is 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one is CC(C(=O)C(C)(C)CF)n1cncn1.
What is the InChIKey of 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is GSYAIAOROBKMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O/c1-7(13-6-11-5-12-13)8(14)9(2,3)4-10/h5-7H,4H2,1-3H3.
What are the key properties of 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one?
1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 199.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 12769540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).