1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol

C16H14F2N2O4 — CID 133428062

IUPAC1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
SMILESO=[N+]([O-])c1ccc(NC2CCc3c(O)cccc32)cc1OC(F)F
InChIInChI=1S/C16H14F2N2O4/c17-16(18)24-15-8-9(4-7-13(15)20(22)23)19-12-6-5-11-10(12)2-1-3-14(11)21/h1-4,7-8,12,16,19,21H,5-6H2
InChIKeyKDRYYHFSNJKQLJ-UHFFFAOYSA-N
MW336.29 g/mol
LogP4.00
Rot. Bonds5

About 1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol

1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol (PubChem CID 133428062) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
PubChem CID133428062
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
SMILESO=[N+]([O-])c1ccc(NC2CCc3c(O)cccc32)cc1OC(F)F
InChIInChI=1S/C16H14F2N2O4/c17-16(18)24-15-8-9(4-7-13(15)20(22)23)19-12-6-5-11-10(12)2-1-3-14(11)21/h1-4,7-8,12,16,19,21H,5-6H2
InChIKeyKDRYYHFSNJKQLJ-UHFFFAOYSA-N
XLogP4.00
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 54.00
H-Bond Donors ≤ 52
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

trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
1-(3-fluoro-5-nitroanilino)-2,3-dihydro-1H-inden-4-ol
CID 107334564
N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 133430442
cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
CID 100638219
1-(4-bromo-3-fluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 65435898
1-(3,5-difluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 43637015
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462
[5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133361775
4-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]benzenesulfonamide
CID 43636972
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
CID 133321069
N-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenyloxan-4-amine
CID 133474039

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol (CID 133428062) is 1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol is O=[N+]([O-])c1ccc(NC2CCc3c(O)cccc32)cc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol?
The InChIKey is KDRYYHFSNJKQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c17-16(18)24-15-8-9(4-7-13(15)20(22)23)19-12-6-5-11-10(12)2-1-3-14(11)21/h1-4,7-8,12,16,19,21H,5-6H2.
What are the key properties of 1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol?
1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol has a molecular weight of 336.29 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 133428062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).