1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol

C11H11BrF3NO5 — CID 106705191

IUPAC1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCOCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO5/c1-6(17)8-2-7(12)3-9(16(18)19)10(8)21-5-20-4-11(13,14)15/h2-3,6,17H,4-5H2,1H3
InChIKeyNBVWPJVNPONHIJ-UHFFFAOYSA-N
MW374.11 g/mol
LogP3.33
Rot. Bonds6

About 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol

1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol (PubChem CID 106705191) has the molecular formula C11H11BrF3NO5 and a molecular weight of 374.11 g/mol. Its IUPAC name is 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
PubChem CID106705191
Molecular FormulaC11H11BrF3NO5
Molecular Weight374.11 g/mol
Exact Mass372.98
IUPAC Name1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCOCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO5/c1-6(17)8-2-7(12)3-9(16(18)19)10(8)21-5-20-4-11(13,14)15/h2-3,6,17H,4-5H2,1H3
InChIKeyNBVWPJVNPONHIJ-UHFFFAOYSA-N
XLogP3.33
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.11
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
CID 116542084
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
(1R)-1-[5-bromo-3-nitro-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 104890700
1-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114494511
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
CID 116542175
1-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-2-methylbutan-2-ol
CID 104930681
2-[4-bromo-2-[(1S)-1-hydroxyethyl]-6-nitrophenoxy]-N,N-dimethylacetamide
CID 104890616
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
1-[5-bromo-2-[(4-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 116542168

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol?
The IUPAC name of 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol (CID 106705191) is 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol is CC(O)c1cc(Br)cc([N+](=O)[O-])c1OCOCC(F)(F)F.
What is the InChIKey of 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol?
The InChIKey is NBVWPJVNPONHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO5/c1-6(17)8-2-7(12)3-9(16(18)19)10(8)21-5-20-4-11(13,14)15/h2-3,6,17H,4-5H2,1H3.
What are the key properties of 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol?
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol has a molecular weight of 374.11 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol is sourced from PubChem (CID 106705191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).