(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol

C11H10ClF3N4O — CID 138545099

IUPAC(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol
SMILESN[C@H](CO)c1cc(F)c(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C11H10ClF3N4O/c12-9-6(13)1-5(7(16)3-20)2-8(9)19-11(10(14)15)17-4-18-19/h1-2,4,7,10,20H,3,16H2/t7-/m1/s1
InChIKeyDYGOHNVJGXCEGN-SSDOTTSWSA-N
MW306.68 g/mol
LogP1.99
Rot. Bonds4

About (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol

(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol (PubChem CID 138545099) has the molecular formula C11H10ClF3N4O and a molecular weight of 306.68 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol
PubChem CID138545099
Molecular FormulaC11H10ClF3N4O
Molecular Weight306.68 g/mol
Exact Mass306.05
IUPAC Name(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol
SMILESN[C@H](CO)c1cc(F)c(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C11H10ClF3N4O/c12-9-6(13)1-5(7(16)3-20)2-8(9)19-11(10(14)15)17-4-18-19/h1-2,4,7,10,20H,3,16H2/t7-/m1/s1
InChIKeyDYGOHNVJGXCEGN-SSDOTTSWSA-N
XLogP1.99
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 138544880
[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 138544881
[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544943
[1-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544946
(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544955
4-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544956
(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
CID 138544960
2-Amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
CID 138544962
2-Amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol
CID 138545101
tert-butyl N-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamate
CID 138551957
[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138551974
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] carbonochloridate
CID 138552488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol?
The IUPAC name of (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol (CID 138545099) is (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol is N[C@H](CO)c1cc(F)c(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol?
The InChIKey is DYGOHNVJGXCEGN-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H10ClF3N4O/c12-9-6(13)1-5(7(16)3-20)2-8(9)19-11(10(14)15)17-4-18-19/h1-2,4,7,10,20H,3,16H2/t7-/m1/s1.
What are the key properties of (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol?
(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol has a molecular weight of 306.68 g/mol, XLogP of 1.99, 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-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 138545099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).