2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol

C8H7ClF3NO — CID 117115476

IUPAC2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol
SMILESNC(CO)c1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C8H7ClF3NO/c9-6-7(11)3(5(13)2-14)1-4(10)8(6)12/h1,5,14H,2,13H2
InChIKeyVSHQEJNKSDXUCZ-UHFFFAOYSA-N
MW225.60 g/mol
LogP1.75
Rot. Bonds2

About 2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol

2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol (PubChem CID 117115476) has the molecular formula C8H7ClF3NO and a molecular weight of 225.60 g/mol. Its IUPAC name is 2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol.

Molecular Properties

Compound Name2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol
PubChem CID117115476
Molecular FormulaC8H7ClF3NO
Molecular Weight225.60 g/mol
Exact Mass225.02
IUPAC Name2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol
SMILESNC(CO)c1cc(F)c(F)c(Cl)c1F
InChIInChI=1S/C8H7ClF3NO/c9-6-7(11)3(5(13)2-14)1-4(10)8(6)12/h1,5,14H,2,13H2
InChIKeyVSHQEJNKSDXUCZ-UHFFFAOYSA-N
XLogP1.75
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.60
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2,4,5-trifluorophenyl)propan-1-ol
CID 117113620
4-(1-amino-2-hydroxyethyl)-2-chloro-6-fluorobenzene-1,3-diol
CID 84788284
(2R)-2-amino-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
CID 171225420
1-(3-chloro-2,4,5-trifluorophenyl)ethanol
CID 117113843
2-amino-2-(3-chloro-2,5,6-trifluorophenyl)ethanol
CID 117324265
2-amino-2-(3,5-difluoro-2,4-dimethylphenyl)ethanol
CID 84776170
2-(1-amino-2-hydroxyethyl)-4-chloro-5-fluorophenol
CID 77129858
2-amino-2-(5-bromo-2-chloro-4-fluorophenyl)ethanol
CID 84712247
2-amino-2-(5-chloro-2,3-difluoro-4-methoxyphenyl)ethanol
CID 84700339
(2R)-2-amino-2-[4,5-difluoro-2-(trifluoromethyl)phenyl]ethanol
CID 66515548
(2S)-2-amino-2-[4,5-difluoro-2-(trifluoromethyl)phenyl]ethanol
CID 66515547
2-amino-2-(4-chloro-2-ethoxy-5-fluorophenyl)ethanol
CID 83895823

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol?
The IUPAC name of 2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol (CID 117115476) is 2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol.
What is the SMILES notation for 2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol?
The canonical SMILES for 2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol is NC(CO)c1cc(F)c(F)c(Cl)c1F.
What is the InChIKey of 2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol?
The InChIKey is VSHQEJNKSDXUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO/c9-6-7(11)3(5(13)2-14)1-4(10)8(6)12/h1,5,14H,2,13H2.
What are the key properties of 2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol?
2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol has a molecular weight of 225.60 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-chloro-2,4,5-trifluorophenyl)ethanol is sourced from PubChem (CID 117115476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).