1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol

C12H14F2N4O — CID 103731484

IUPAC1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol
SMILESOC(CNCc1cnn(-c2ccccc2)n1)C(F)F
InChIInChI=1S/C12H14F2N4O/c13-12(14)11(19)8-15-6-9-7-16-18(17-9)10-4-2-1-3-5-10/h1-5,7,11-12,15,19H,6,8H2
InChIKeySBDQHVPGMFGFFY-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.98
Rot. Bonds6

About 1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol

1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol (PubChem CID 103731484) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is 1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol
PubChem CID103731484
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol
SMILESOC(CNCc1cnn(-c2ccccc2)n1)C(F)F
InChIInChI=1S/C12H14F2N4O/c13-12(14)11(19)8-15-6-9-7-16-18(17-9)10-4-2-1-3-5-10/h1-5,7,11-12,15,19H,6,8H2
InChIKeySBDQHVPGMFGFFY-UHFFFAOYSA-N
XLogP0.98
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol?
The IUPAC name of 1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol (CID 103731484) is 1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol is OC(CNCc1cnn(-c2ccccc2)n1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol?
The InChIKey is SBDQHVPGMFGFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c13-12(14)11(19)8-15-6-9-7-16-18(17-9)10-4-2-1-3-5-10/h1-5,7,11-12,15,19H,6,8H2.
What are the key properties of 1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol?
1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol has a molecular weight of 268.27 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[(2-phenyltriazol-4-yl)methylamino]propan-2-ol is sourced from PubChem (CID 103731484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).