4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol

C18H16F6N2O7 — CID 87525679

IUPAC4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol
SMILESCOC(C)OCc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C11H12F3NO4.C7H4F3NO3/c1-7(18-2)19-6-8-3-4-10(15(16)17)9(5-8)11(12,13)14;8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h3-5,7H,6H2,1-2H3;1-3,12H
InChIKeyPTQIRMDPPRLVKJ-UHFFFAOYSA-N
MW486.32 g/mol
LogP5.44
Rot. Bonds6

About 4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol

4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol (PubChem CID 87525679) has the molecular formula C18H16F6N2O7 and a molecular weight of 486.32 g/mol. Its IUPAC name is 4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol
PubChem CID87525679
Molecular FormulaC18H16F6N2O7
Molecular Weight486.32 g/mol
Exact Mass486.09
IUPAC Name4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol
SMILESCOC(C)OCc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C11H12F3NO4.C7H4F3NO3/c1-7(18-2)19-6-8-3-4-10(15(16)17)9(5-8)11(12,13)14;8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h3-5,7H,6H2,1-2H3;1-3,12H
InChIKeyPTQIRMDPPRLVKJ-UHFFFAOYSA-N
XLogP5.44
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
CID 63203076
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63201804
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
CID 63196886
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 63201107

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol?
The IUPAC name of 4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol (CID 87525679) is 4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol is COC(C)OCc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(O)cc1C(F)(F)F.
What is the InChIKey of 4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol?
The InChIKey is PTQIRMDPPRLVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4.C7H4F3NO3/c1-7(18-2)19-6-8-3-4-10(15(16)17)9(5-8)11(12,13)14;8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h3-5,7H,6H2,1-2H3;1-3,12H.
What are the key properties of 4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol?
4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol has a molecular weight of 486.32 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 87525679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).