(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol

C11H12F2N4O — CID 151331041

IUPAC(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol
SMILESN[C@H](CO)c1cccc(-c2ncnn2C(F)F)c1
InChIInChI=1S/C11H12F2N4O/c12-11(13)17-10(15-6-16-17)8-3-1-2-7(4-8)9(14)5-18/h1-4,6,9,11,18H,5,14H2/t9-/m1/s1
InChIKeyOILSICZBDVQCBV-SECBINFHSA-N
MW254.24 g/mol
LogP1.33
Rot. Bonds4

About (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol

(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol (PubChem CID 151331041) has the molecular formula C11H12F2N4O and a molecular weight of 254.24 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol
PubChem CID151331041
Molecular FormulaC11H12F2N4O
Molecular Weight254.24 g/mol
Exact Mass254.10
IUPAC Name(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol
SMILESN[C@H](CO)c1cccc(-c2ncnn2C(F)F)c1
InChIInChI=1S/C11H12F2N4O/c12-11(13)17-10(15-6-16-17)8-3-1-2-7(4-8)9(14)5-18/h1-4,6,9,11,18H,5,14H2/t9-/m1/s1
InChIKeyOILSICZBDVQCBV-SECBINFHSA-N
XLogP1.33
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol?
The IUPAC name of (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol (CID 151331041) is (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol is N[C@H](CO)c1cccc(-c2ncnn2C(F)F)c1.
What is the InChIKey of (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol?
The InChIKey is OILSICZBDVQCBV-SECBINFHSA-N. The full InChI is InChI=1S/C11H12F2N4O/c12-11(13)17-10(15-6-16-17)8-3-1-2-7(4-8)9(14)5-18/h1-4,6,9,11,18H,5,14H2/t9-/m1/s1.
What are the key properties of (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol?
(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol has a molecular weight of 254.24 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol is sourced from PubChem (CID 151331041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).