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

C11H11F3N4O — CID 138545003

IUPAC(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol
SMILESN[C@H](CO)c1ccc(F)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C11H11F3N4O/c12-8-2-1-6(9(15)4-19)3-7(8)10-16-5-17-18(10)11(13)14/h1-3,5,9,11,19H,4,15H2/t9-/m1/s1
InChIKeyWEJCWSMIEAIFMV-SECBINFHSA-N
MW272.23 g/mol
LogP1.47
Rot. Bonds4

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

(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol (PubChem CID 138545003) has the molecular formula C11H11F3N4O and a molecular weight of 272.23 g/mol. Its IUPAC name is (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol
PubChem CID138545003
Molecular FormulaC11H11F3N4O
Molecular Weight272.23 g/mol
Exact Mass272.09
IUPAC Name(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol
SMILESN[C@H](CO)c1ccc(F)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C11H11F3N4O/c12-8-2-1-6(9(15)4-19)3-7(8)10-16-5-17-18(10)11(13)14/h1-3,5,9,11,19H,4,15H2/t9-/m1/s1
InChIKeyWEJCWSMIEAIFMV-SECBINFHSA-N
XLogP1.47
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol
CID 151331041
(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethanol
CID 66514177
2-amino-2-(3,4-difluorophenyl)ethanol
CID 22048878
(2S)-2-amino-2-(4-fluoro-3-methylphenyl)ethanol
CID 55278210
[2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 138732713
4-(1-amino-2-hydroxyethyl)-2-fluorophenol
CID 55282986
(2R)-2-amino-2-(3-amino-4-fluorophenyl)ethanol
CID 66513607
2-amino-2-(3-chloro-4-fluorophenyl)ethanol
CID 3564183
[(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138551901
2-amino-2-[3-fluoro-4-(hydroxymethyl)phenyl]ethanol
CID 55273327
2-amino-2-(4-amino-3-fluorophenyl)ethanol
CID 55283111
(2R)-2-amino-2-(2-fluoro-4-pyridinyl)ethanol
CID 130829259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol?
The IUPAC name of (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol (CID 138545003) is (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol is N[C@H](CO)c1ccc(F)c(-c2ncnn2C(F)F)c1.
What is the InChIKey of (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol?
The InChIKey is WEJCWSMIEAIFMV-SECBINFHSA-N. The full InChI is InChI=1S/C11H11F3N4O/c12-8-2-1-6(9(15)4-19)3-7(8)10-16-5-17-18(10)11(13)14/h1-3,5,9,11,19H,4,15H2/t9-/m1/s1.
What are the key properties of (2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol?
(2S)-2-amino-2-[3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]-4-fluorophenyl]ethanol has a molecular weight of 272.23 g/mol, XLogP of 1.47, 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]-4-fluorophenyl]ethanol is sourced from PubChem (CID 138545003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).