2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol

C9H8F3NO3 — CID 174873350

IUPAC2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol
SMILESO=[N+]([O-])CC(c1ccccc1O)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)7(5-13(15)16)6-3-1-2-4-8(6)14/h1-4,7,14H,5H2
InChIKeyAMNPWTCUQRIVOP-UHFFFAOYSA-N
MW235.16 g/mol
LogP2.31
Rot. Bonds3

About 2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol

2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol (PubChem CID 174873350) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol.

Molecular Properties

Compound Name2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol
PubChem CID174873350
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol
SMILESO=[N+]([O-])CC(c1ccccc1O)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)7(5-13(15)16)6-3-1-2-4-8(6)14/h1-4,7,14H,5H2
InChIKeyAMNPWTCUQRIVOP-UHFFFAOYSA-N
XLogP2.31
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Nitro-2-(4-hydroxyphenyl)ethane
CID 3082465
3-(2-Nitroethyl)phenol
CID 50904892
Dinitrooctylphenol
CID 3017387
2-(2-Nitroethyl)phenol
CID 13357009
1,1,1-Trifluoro-3-nitro-2-phenylpropan-2-ol
CID 12808785
4-Fluoro-2-(2-nitroethenyl)phenol
CID 49793989
Dinitrobutyl phenol
CID 54400588
Dinitropropylphenol
CID 170965
4-(1,1,1-Trifluoro-3-nitropropan-2-yl)phenol
CID 12078322
2-[1-(2-Fluorophenyl)-3-nitropropan-2-yl]phenol
CID 71501345
1,1-Difluoro-3-nitro-2-phenylpropan-2-ol
CID 102413603
4-(2-Nitroethyl)benzene-1,3-diol
CID 11672781

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol?
The IUPAC name of 2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol (CID 174873350) is 2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol.
What is the SMILES notation for 2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol?
The canonical SMILES for 2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol is O=[N+]([O-])CC(c1ccccc1O)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol?
The InChIKey is AMNPWTCUQRIVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)7(5-13(15)16)6-3-1-2-4-8(6)14/h1-4,7,14H,5H2.
What are the key properties of 2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol?
2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol has a molecular weight of 235.16 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoro-3-nitropropan-2-yl)phenol is sourced from PubChem (CID 174873350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).