2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid

C13H14F2N4O2 — CID 107067072

IUPAC2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid
SMILESCn1cc(CC(CN)(C(=O)O)c2cc(F)cc(F)c2)nn1
InChIInChI=1S/C13H14F2N4O2/c1-19-6-11(17-18-19)5-13(7-16,12(20)21)8-2-9(14)4-10(15)3-8/h2-4,6H,5,7,16H2,1H3,(H,20,21)
InChIKeyUNIXTSAFJAHEIF-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.62
Rot. Bonds5

About 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid

2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid (PubChem CID 107067072) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid
PubChem CID107067072
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid
SMILESCn1cc(CC(CN)(C(=O)O)c2cc(F)cc(F)c2)nn1
InChIInChI=1S/C13H14F2N4O2/c1-19-6-11(17-18-19)5-13(7-16,12(20)21)8-2-9(14)4-10(15)3-8/h2-4,6H,5,7,16H2,1H3,(H,20,21)
InChIKeyUNIXTSAFJAHEIF-UHFFFAOYSA-N
XLogP0.62
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-2-(3-methylphenyl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107067078
methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate
CID 107067060
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107067070
2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
CID 165462011
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline
CID 107059439
2-cyclopropyl-2-fluoro-3-(1-methyltriazol-4-yl)propan-1-amine
CID 107061549
3,3-dimethyl-4-(1-methyltriazol-4-yl)butan-1-amine
CID 107059032
2,2-difluoro-2-(1-methyltriazol-4-yl)acetic acid
CID 130603022

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid (CID 107067072) is 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid is Cn1cc(CC(CN)(C(=O)O)c2cc(F)cc(F)c2)nn1.
What is the InChIKey of 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid?
The InChIKey is UNIXTSAFJAHEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-19-6-11(17-18-19)5-13(7-16,12(20)21)8-2-9(14)4-10(15)3-8/h2-4,6H,5,7,16H2,1H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid?
2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid has a molecular weight of 296.28 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(1-methyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 107067072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).