2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol

C16H11Cl2F2NO — CID 18972712

IUPAC2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol
SMILESNc1ccc(Cl)cc1C(O)(C#Cc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C16H11Cl2F2NO/c17-12-6-7-14(21)13(10-12)15(22,16(18,19)20)9-8-11-4-2-1-3-5-11/h1-7,10,22H,21H2
InChIKeyVTLXWXHOXZCZHC-UHFFFAOYSA-N
MW342.17 g/mol
LogP3.99
Rot. Bonds2

About 2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol

2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol (PubChem CID 18972712) has the molecular formula C16H11Cl2F2NO and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol
PubChem CID18972712
Molecular FormulaC16H11Cl2F2NO
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol
SMILESNc1ccc(Cl)cc1C(O)(C#Cc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C16H11Cl2F2NO/c17-12-6-7-14(21)13(10-12)15(22,16(18,19)20)9-8-11-4-2-1-3-5-11/h1-7,10,22H,21H2
InChIKeyVTLXWXHOXZCZHC-UHFFFAOYSA-N
XLogP3.99
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 2769707
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1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoro-1,1-ethanediol, hydrochloride
CID 49758832
(R)-5-Chloro-alpha-(cyclopropylethynyl)-2-amino-alpha-(trifluoromethyl) benzenemethanol
CID 10891562
1-(2-Amino-5-chlorophenyl)-1-phenylethanol
CID 102944
2-(2-Amino-5-chlorophenyl)propan-2-ol
CID 117104067
2-[2-(Tert-butylamino)-5-chlorophenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
CID 15449198
(2S)-2-(2-amino-5-chlorophenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol;methanesulfonic acid
CID 70676952
2-(2-Amino-5-chlorophenyl)-4-phenyl-1,1,1-trifluoro-3-butyn-2-ol
CID 11120934
2-[5-Chloro-2-(tritylamino)phenyl]-1,1,1-trifluorobut-3-yn-2-ol
CID 15449183
2-[5-Chloro-2-(tritylamino)phenyl]-1,1,1-trifluorooct-3-yn-2-ol
CID 15449184

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol?
The IUPAC name of 2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol (CID 18972712) is 2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol is Nc1ccc(Cl)cc1C(O)(C#Cc1ccccc1)C(F)(F)Cl.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol?
The InChIKey is VTLXWXHOXZCZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F2NO/c17-12-6-7-14(21)13(10-12)15(22,16(18,19)20)9-8-11-4-2-1-3-5-11/h1-7,10,22H,21H2.
What are the key properties of 2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol?
2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol has a molecular weight of 342.17 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)-1-chloro-1,1-difluoro-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 18972712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).