2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol

C9H8F3NO3 — CID 130274799

IUPAC2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
SMILESCc1cc(C(O)C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8F3NO3/c1-5-4-6(8(14)9(10,11)12)2-3-7(5)13(15)16/h2-4,8,14H,1H3
InChIKeyZSUZHTPKVACQGP-UHFFFAOYSA-N
MW235.16 g/mol
LogP2.50
Rot. Bonds2

About 2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol

2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol (PubChem CID 130274799) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
PubChem CID130274799
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
SMILESCc1cc(C(O)C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8F3NO3/c1-5-4-6(8(14)9(10,11)12)2-3-7(5)13(15)16/h2-4,8,14H,1H3
InChIKeyZSUZHTPKVACQGP-UHFFFAOYSA-N
XLogP2.50
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 52.50
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

(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
(1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol
CID 129392335
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol
CID 70955077
2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol
CID 12571896
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol
CID 100804148
(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol
CID 163696387
ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 58370457
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 63201107

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol (CID 130274799) is 2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol is Cc1cc(C(O)C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol?
The InChIKey is ZSUZHTPKVACQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-5-4-6(8(14)9(10,11)12)2-3-7(5)13(15)16/h2-4,8,14H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol?
2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol has a molecular weight of 235.16 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol is sourced from PubChem (CID 130274799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).