1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol

C9H11F3N2O3S — CID 112623322

IUPAC1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(C)CC(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O3S/c1-5(15)7-3-6(14(16)17)8(18-7)13(2)4-9(10,11)12/h3,5,15H,4H2,1-2H3
InChIKeyVEKUGCCXLAKVCN-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.71
Rot. Bonds4

About 1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol

1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 112623322) has the molecular formula C9H11F3N2O3S and a molecular weight of 284.26 g/mol. Its IUPAC name is 1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID112623322
Molecular FormulaC9H11F3N2O3S
Molecular Weight284.26 g/mol
Exact Mass284.04
IUPAC Name1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(C)CC(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O3S/c1-5(15)7-3-6(14(16)17)8(18-7)13(2)4-9(10,11)12/h3,5,15H,4H2,1-2H3
InChIKeyVEKUGCCXLAKVCN-UHFFFAOYSA-N
XLogP2.71
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[methyl(prop-2-enyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942077
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 105415699
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942057
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868
3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide
CID 106916389
3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol
CID 103941994
1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
CID 103942021
(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860

Frequently Asked Questions

What is the IUPAC name of 1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 112623322) is 1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(N(C)CC(F)(F)F)s1.
What is the InChIKey of 1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is VEKUGCCXLAKVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3S/c1-5(15)7-3-6(14(16)17)8(18-7)13(2)4-9(10,11)12/h3,5,15H,4H2,1-2H3.
What are the key properties of 1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol?
1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 284.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 112623322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).