2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol

C10H6F3NO3S — CID 171478833

IUPAC2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol
SMILESO=[N+]([O-])c1cccc2c(C(O)C(F)(F)F)csc12
InChIInChI=1S/C10H6F3NO3S/c11-10(12,13)9(15)6-4-18-8-5(6)2-1-3-7(8)14(16)17/h1-4,9,15H
InChIKeyFTTVKPJKJVDCRP-UHFFFAOYSA-N
MW277.22 g/mol
LogP3.41
Rot. Bonds2

About 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol

2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol (PubChem CID 171478833) has the molecular formula C10H6F3NO3S and a molecular weight of 277.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol
PubChem CID171478833
Molecular FormulaC10H6F3NO3S
Molecular Weight277.22 g/mol
Exact Mass277.00
IUPAC Name2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol
SMILESO=[N+]([O-])c1cccc2c(C(O)C(F)(F)F)csc12
InChIInChI=1S/C10H6F3NO3S/c11-10(12,13)9(15)6-4-18-8-5(6)2-1-3-7(8)14(16)17/h1-4,9,15H
InChIKeyFTTVKPJKJVDCRP-UHFFFAOYSA-N
XLogP3.41
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)ethanone
CID 176906453
(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol
CID 163696387
(7-nitro-1-benzothiophen-3-yl)methanamine
CID 119082910
N,N-diethyl-7-nitro-1-benzothiophen-3-amine
CID 91737306
7-bromo-3-(1-chloro-2,2,2-trifluoroethyl)-1-benzothiophene
CID 81146675
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
CID 12695141
1,5,9-trinitrotriphenylene
CID 86227277
2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
CID 130274799
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium
CID 14612052

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol (CID 171478833) is 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol is O=[N+]([O-])c1cccc2c(C(O)C(F)(F)F)csc12.
What is the InChIKey of 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol?
The InChIKey is FTTVKPJKJVDCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S/c11-10(12,13)9(15)6-4-18-8-5(6)2-1-3-7(8)14(16)17/h1-4,9,15H.
What are the key properties of 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol?
2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol has a molecular weight of 277.22 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol is sourced from PubChem (CID 171478833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).