(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol

C9H7Cl3F3NO — CID 171270878

IUPAC(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol
SMILESN[C@@H](c1cc(Cl)cc(Cl)c1Cl)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H7Cl3F3NO/c10-3-1-4(6(12)5(11)2-3)7(16)8(17)9(13,14)15/h1-2,7-8,17H,16H2/t7-,8-/m0/s1
InChIKeyIJIBQACZIKUVMS-YUMQZZPRSA-N
MW308.51 g/mol
LogP3.57
Rot. Bonds2

About (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol

(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol (PubChem CID 171270878) has the molecular formula C9H7Cl3F3NO and a molecular weight of 308.51 g/mol. Its IUPAC name is (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol
PubChem CID171270878
Molecular FormulaC9H7Cl3F3NO
Molecular Weight308.51 g/mol
Exact Mass306.95
IUPAC Name(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol
SMILESN[C@@H](c1cc(Cl)cc(Cl)c1Cl)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H7Cl3F3NO/c10-3-1-4(6(12)5(11)2-3)7(16)8(17)9(13,14)15/h1-2,7-8,17H,16H2/t7-,8-/m0/s1
InChIKeyIJIBQACZIKUVMS-YUMQZZPRSA-N
XLogP3.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-amino-3-(2,4-dichlorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171162634
(1R)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine
CID 130975304
1-amino-1-(2,3,5-trichlorophenyl)propan-2-ol
CID 130060995
(1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
CID 171251000
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-chlorophenol;hydrochloride
CID 171162014
(2R,3R)-3-amino-3-(4-chloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171159862
(1S,2R)-1-amino-1-(2,3,5-trichlorophenyl)butan-2-ol
CID 131404134
(1R,2S)-1-amino-1-(2,3,5-trichlorophenyl)pentan-2-ol
CID 171265211
(1R,2S)-1-amino-1-(2,3,5-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171265212
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol
CID 171160601
(2R,3R)-3-amino-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 131607985
(2R,3R)-3-amino-3-[2-chloro-3-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171263988

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol?
The IUPAC name of (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol (CID 171270878) is (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol.
What is the SMILES notation for (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol?
The canonical SMILES for (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol is N[C@@H](c1cc(Cl)cc(Cl)c1Cl)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol?
The InChIKey is IJIBQACZIKUVMS-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H7Cl3F3NO/c10-3-1-4(6(12)5(11)2-3)7(16)8(17)9(13,14)15/h1-2,7-8,17H,16H2/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol?
(2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol has a molecular weight of 308.51 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-1,1,1-trifluoro-3-(2,3,5-trichlorophenyl)propan-2-ol is sourced from PubChem (CID 171270878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).