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

C11H11ClF2N4O — CID 138544945

IUPAC(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol
SMILESN[C@H](CO)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C11H11ClF2N4O/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
InChIKeyDHYBBZOTHZVPMJ-SECBINFHSA-N
MW288.69 g/mol
LogP1.99
Rot. Bonds4

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

(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol (PubChem CID 138544945) 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-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol
PubChem CID138544945
Molecular FormulaC11H11ClF2N4O
Molecular Weight288.69 g/mol
Exact Mass288.06
IUPAC Name(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol
SMILESN[C@H](CO)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
InChIInChI=1S/C11H11ClF2N4O/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
InChIKeyDHYBBZOTHZVPMJ-SECBINFHSA-N
XLogP1.99
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 ≤ 51.99
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-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol?
The IUPAC name of (2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol (CID 138544945) is (2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol.
What is the SMILES notation for (2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol?
The canonical SMILES for (2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol is N[C@H](CO)c1ccc(Cl)c(-c2ncnn2C(F)F)c1.
What is the InChIKey of (2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol?
The InChIKey is DHYBBZOTHZVPMJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H11ClF2N4O/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-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol?
(2S)-2-amino-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol has a molecular weight of 288.69 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-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethanol is sourced from PubChem (CID 138544945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).