1-[(3,4-difluorophenyl)methyl]-4-nitroindole

C15H10F2N2O2 — CID 115651045

IUPAC1-[(3,4-difluorophenyl)methyl]-4-nitroindole
SMILESO=[N+]([O-])c1cccc2c1ccn2Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H10F2N2O2/c16-12-5-4-10(8-13(12)17)9-18-7-6-11-14(18)2-1-3-15(11)19(20)21/h1-8H,9H2
InChIKeyMYECAWZBVKMZGQ-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.88
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-4-nitroindole

1-[(3,4-difluorophenyl)methyl]-4-nitroindole (PubChem CID 115651045) has the molecular formula C15H10F2N2O2 and a molecular weight of 288.25 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-nitroindole.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-nitroindole
PubChem CID115651045
Molecular FormulaC15H10F2N2O2
Molecular Weight288.25 g/mol
Exact Mass288.07
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-nitroindole
SMILESO=[N+]([O-])c1cccc2c1ccn2Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H10F2N2O2/c16-12-5-4-10(8-13(12)17)9-18-7-6-11-14(18)2-1-3-15(11)19(20)21/h1-8H,9H2
InChIKeyMYECAWZBVKMZGQ-UHFFFAOYSA-N
XLogP3.88
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.88
H-Bond Donors ≤ 50
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

1-[(3-chlorophenyl)methyl]-4-nitroindole
CID 115635423
4-bromo-1-[(3,4-difluorophenyl)methyl]indole
CID 116625944
4-[(4-nitroindol-1-yl)methyl]benzonitrile
CID 115635439
[1-[(3,4-difluorophenyl)methyl]indol-4-yl]methanamine
CID 82920553
2-[1-[(3,4-difluorophenyl)methyl]indol-4-yl]ethanamine
CID 82926195
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
1-[(3,4-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole;1-[(3,5-difluorophenyl)methyl]-4,6-dimethyl-5-nitroindole
CID 161295255
4-fluoro-1-[2-(2-nitrophenyl)ethyl]indole
CID 82783089
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
4-nitro-1-(phenylmethoxymethyl)indole
CID 102940734
[4-[(4-nitroindol-1-yl)methyl]-2-pyridinyl] N-tert-butylcarbamate
CID 174536272
4,5-dimethyl-2-[(4-nitroindol-1-yl)methyl]-1,3-thiazole
CID 115687971

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-nitroindole?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-nitroindole (CID 115651045) is 1-[(3,4-difluorophenyl)methyl]-4-nitroindole.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-nitroindole?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-nitroindole is O=[N+]([O-])c1cccc2c1ccn2Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-nitroindole?
The InChIKey is MYECAWZBVKMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O2/c16-12-5-4-10(8-13(12)17)9-18-7-6-11-14(18)2-1-3-15(11)19(20)21/h1-8H,9H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-nitroindole?
1-[(3,4-difluorophenyl)methyl]-4-nitroindole has a molecular weight of 288.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-nitroindole is sourced from PubChem (CID 115651045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).