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

C11H11ClF2N4O — CID 138544960

IUPAC(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
SMILESN[C@H](CO)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C11H11ClF2N4O/c12-7-2-1-6(8(15)4-19)3-9(7)18-11(10(13)14)16-5-17-18/h1-3,5,8,10,19H,4,15H2/t8-/m1/s1
InChIKeyNTZYYUFUCVVRSD-MRVPVSSYSA-N
MW288.69 g/mol
LogP1.85
Rot. Bonds4

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

(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol (PubChem CID 138544960) has the molecular formula C11H11ClF2N4O and a molecular weight of 288.69 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
PubChem CID138544960
Molecular FormulaC11H11ClF2N4O
Molecular Weight288.69 g/mol
Exact Mass288.06
IUPAC Name(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
SMILESN[C@H](CO)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C11H11ClF2N4O/c12-7-2-1-6(8(15)4-19)3-9(7)18-11(10(13)14)16-5-17-18/h1-3,5,8,10,19H,4,15H2/t8-/m1/s1
InChIKeyNTZYYUFUCVVRSD-MRVPVSSYSA-N
XLogP1.85
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 51.85
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)-2-amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544907
[2-Amino-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544909
[(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
[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544959
[2-Azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamic acid
CID 138544961
2-Amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
CID 138544962
(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol
CID 138545099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol?
The IUPAC name of (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol (CID 138544960) is (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol is N[C@H](CO)c1ccc(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]phenyl]ethanol?
The InChIKey is NTZYYUFUCVVRSD-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11ClF2N4O/c12-7-2-1-6(8(15)4-19)3-9(7)18-11(10(13)14)16-5-17-18/h1-3,5,8,10,19H,4,15H2/t8-/m1/s1.
What are the key properties of (2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol?
(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol has a molecular weight of 288.69 g/mol, XLogP of 1.85, 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]phenyl]ethanol is sourced from PubChem (CID 138544960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).