(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol

C12H8F3NO3 — CID 163696387

IUPAC(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol
SMILESO=[N+]([O-])c1ccc([C@@H](O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)11(17)9-5-6-10(16(18)19)8-4-2-1-3-7(8)9/h1-6,11,17H/t11-/m1/s1
InChIKeyJXIIQBHVGJBQIQ-LLVKDONJSA-N
MW271.19 g/mol
LogP3.34
Rot. Bonds2

About (1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol

(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol (PubChem CID 163696387) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is (1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol.

Molecular Properties

Compound Name(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol
PubChem CID163696387
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol
SMILESO=[N+]([O-])c1ccc([C@@H](O)C(F)(F)F)c2ccccc12
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)11(17)9-5-6-10(16(18)19)8-4-2-1-3-7(8)9/h1-6,11,17H/t11-/m1/s1
InChIKeyJXIIQBHVGJBQIQ-LLVKDONJSA-N
XLogP3.34
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.34
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

2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol
CID 171478833
1-[aziridin-1-yl-[2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 156529999
CID 174145471
CID 174145471
ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate
CID 14667768
2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
CID 130274799
1-(fluoromethyl)-4-nitronaphthalene
CID 12749164
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
1-[aziridin-1-yl-[1-(4-nitronaphthalen-1-yl)ethoxy]phosphoryl]aziridine
CID 135133618
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol?
The IUPAC name of (1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol (CID 163696387) is (1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol.
What is the SMILES notation for (1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol?
The canonical SMILES for (1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol is O=[N+]([O-])c1ccc([C@@H](O)C(F)(F)F)c2ccccc12.
What is the InChIKey of (1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol?
The InChIKey is JXIIQBHVGJBQIQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-12(14,15)11(17)9-5-6-10(16(18)19)8-4-2-1-3-7(8)9/h1-6,11,17H/t11-/m1/s1.
What are the key properties of (1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol?
(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol has a molecular weight of 271.19 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol is sourced from PubChem (CID 163696387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).