2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid

C6H7F2N3O2 — CID 165462011

IUPAC2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
SMILESCn1cc(CC(F)(F)C(=O)O)nn1
InChIInChI=1S/C6H7F2N3O2/c1-11-3-4(9-10-11)2-6(7,8)5(12)13/h3H,2H2,1H3,(H,12,13)
InChIKeyIEGWZIAHTAERAA-UHFFFAOYSA-N
MW191.14 g/mol
LogP0.08
Rot. Bonds3

About 2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid

2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid (PubChem CID 165462011) has the molecular formula C6H7F2N3O2 and a molecular weight of 191.14 g/mol. Its IUPAC name is 2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
PubChem CID165462011
Molecular FormulaC6H7F2N3O2
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
SMILESCn1cc(CC(F)(F)C(=O)O)nn1
InChIInChI=1S/C6H7F2N3O2/c1-11-3-4(9-10-11)2-6(7,8)5(12)13/h3H,2H2,1H3,(H,12,13)
InChIKeyIEGWZIAHTAERAA-UHFFFAOYSA-N
XLogP0.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 58281215
4-(2,2-dimethylpropyl)-1-methyltriazole
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1-chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one
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2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid
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2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid
CID 130603022
3-(1-methyltriazol-4-yl)propanoic acid
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(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
2-ethyl-2-[(1-methyltriazol-4-yl)methylamino]butanoic acid
CID 107045011
3,3-dimethyl-4-(1-methyltriazol-4-yl)butan-1-amine
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4-methoxy-2-methyl-1-(1-methyltriazol-4-yl)butan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid (CID 165462011) is 2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid is Cn1cc(CC(F)(F)C(=O)O)nn1.
What is the InChIKey of 2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid?
The InChIKey is IEGWZIAHTAERAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O2/c1-11-3-4(9-10-11)2-6(7,8)5(12)13/h3H,2H2,1H3,(H,12,13).
What are the key properties of 2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid?
2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid has a molecular weight of 191.14 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 165462011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).