3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol

C9H7F6NO — CID 63081377

IUPAC3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol
SMILESNCC(O)(c1ccc(F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C9H7F6NO/c10-5-2-1-4(6(11)7(5)12)8(17,3-16)9(13,14)15/h1-2,17H,3,16H2
InChIKeyXTINATMOMFWVCK-UHFFFAOYSA-N
MW259.15 g/mol
LogP1.81
Rot. Bonds2

About 3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol

3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol (PubChem CID 63081377) has the molecular formula C9H7F6NO and a molecular weight of 259.15 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol
PubChem CID63081377
Molecular FormulaC9H7F6NO
Molecular Weight259.15 g/mol
Exact Mass259.04
IUPAC Name3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol
SMILESNCC(O)(c1ccc(F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C9H7F6NO/c10-5-2-1-4(6(11)7(5)12)8(17,3-16)9(13,14)15/h1-2,17H,3,16H2
InChIKeyXTINATMOMFWVCK-UHFFFAOYSA-N
XLogP1.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 106943453
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CID 47002646
3-amino-1,1,1-trifluoro-2-(5-fluoro-2-methylphenyl)propan-2-ol
CID 63082919
3-amino-1,1,1-trifluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]propan-2-ol
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CID 112566344
3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)propan-2-ol
CID 64985200
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CID 83950267
diphenyl-(2,3,4-trifluorophenyl)methanol
CID 175484438
4-amino-1,1,1-trifluoro-2-(2-fluorophenyl)butan-2-ol
CID 83919123
3-methyl-2-(2,3,4-trifluorophenyl)pentan-2-ol
CID 62964258
difluoro-(2,3,4-trifluorophenyl)methanesulfonic acid
CID 87459107
difluoro-(2,3,4-trifluorophenyl)methanol;(2,3,5,6-tetrafluoro-4-methylphenyl)methanol
CID 88708140

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol?
The IUPAC name of 3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol (CID 63081377) is 3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol.
What is the SMILES notation for 3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol?
The canonical SMILES for 3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol is NCC(O)(c1ccc(F)c(F)c1F)C(F)(F)F.
What is the InChIKey of 3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol?
The InChIKey is XTINATMOMFWVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO/c10-5-2-1-4(6(11)7(5)12)8(17,3-16)9(13,14)15/h1-2,17H,3,16H2.
What are the key properties of 3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol?
3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol has a molecular weight of 259.15 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,1-trifluoro-2-(2,3,4-trifluorophenyl)propan-2-ol is sourced from PubChem (CID 63081377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).