3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol

C9H8F3NO3 — CID 162347203

IUPAC3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(C(O)CC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)5-8(14)6-1-3-7(4-2-6)13(15)16/h1-4,8,14H,5H2
InChIKeyQWLDWZIITHRTAI-UHFFFAOYSA-N
MW235.16 g/mol
LogP2.58
Rot. Bonds3

About 3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol

3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol (PubChem CID 162347203) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol
PubChem CID162347203
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(C(O)CC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)5-8(14)6-1-3-7(4-2-6)13(15)16/h1-4,8,14H,5H2
InChIKeyQWLDWZIITHRTAI-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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

4-Nitrobenzyl alcohol
CID 69275
4-Nitrophenethyl alcohol
CID 7494
3-Nitrobenzyl alcohol
CID 69267
Chloramphenicol base
CID 69745
Hydroxylamine, O-((4-nitrophenyl)methyl)-, hydrochloride (1:1)
CID 74967
2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 92743
(1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol
CID 224171
2-Nitrobenzyl alcohol
CID 11923
2-(4-Nitrophenyl)oxirane
CID 92228
1-(4-Nitrophenyl)glycerol
CID 102764
2,4-Dinitrobenzenemethanol
CID 20974
(2-Nitrophenyl)(phenyl)methanol
CID 555674

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol?
The IUPAC name of 3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol (CID 162347203) is 3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol.
What is the SMILES notation for 3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol?
The canonical SMILES for 3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol is O=[N+]([O-])c1ccc(C(O)CC(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol?
The InChIKey is QWLDWZIITHRTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)5-8(14)6-1-3-7(4-2-6)13(15)16/h1-4,8,14H,5H2.
What are the key properties of 3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol?
3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol has a molecular weight of 235.16 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(4-nitrophenyl)propan-1-ol is sourced from PubChem (CID 162347203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).