2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one

C6H7F2N3O — CID 130757123

IUPAC2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one
SMILESCn1cc(C(=O)C(C)(F)F)nn1
InChIInChI=1S/C6H7F2N3O/c1-6(7,8)5(12)4-3-11(2)10-9-4/h3H,1-2H3
InChIKeyICNKJUUUDPQWCM-UHFFFAOYSA-N
MW175.14 g/mol
LogP0.65
Rot. Bonds2

About 2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one

2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one (PubChem CID 130757123) has the molecular formula C6H7F2N3O and a molecular weight of 175.14 g/mol. Its IUPAC name is 2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one
PubChem CID130757123
Molecular FormulaC6H7F2N3O
Molecular Weight175.14 g/mol
Exact Mass175.06
IUPAC Name2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one
SMILESCn1cc(C(=O)C(C)(F)F)nn1
InChIInChI=1S/C6H7F2N3O/c1-6(7,8)5(12)4-3-11(2)10-9-4/h3H,1-2H3
InChIKeyICNKJUUUDPQWCM-UHFFFAOYSA-N
XLogP0.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;1-(1-methyltriazol-4-yl)ethanone
CID 142493960
2,2-difluoro-1-(1-methylpyrazol-4-yl)propan-1-one
CID 127017336
1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 112735754
(1-hydroxycyclopentyl)-(1-methyltriazol-4-yl)methanone
CID 130602609
2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid
CID 130603022
4,4,4-trifluoro-3-[(1-methyltriazole-4-carbonyl)amino]butanoic acid
CID 138032082
N-(4-tert-butylphenyl)-1-methyltriazole-4-carboxamide
CID 110439460
1-(1,3-dimethylpyrazol-4-yl)-2,2-difluoropropan-1-one
CID 130634206
1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide
CID 99873774
1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide
CID 99873773
(2-methylcyclohexyl)-(1-methyltriazol-4-yl)methanone
CID 130905526
N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide
CID 164663050

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one?
The IUPAC name of 2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one (CID 130757123) is 2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one?
The canonical SMILES for 2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one is Cn1cc(C(=O)C(C)(F)F)nn1.
What is the InChIKey of 2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one?
The InChIKey is ICNKJUUUDPQWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O/c1-6(7,8)5(12)4-3-11(2)10-9-4/h3H,1-2H3.
What are the key properties of 2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one?
2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one has a molecular weight of 175.14 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 130757123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).