2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol

C15H13ClF2N2O4 — CID 133445260

IUPAC2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol
SMILESO=[N+]([O-])c1ccc(NC(CO)c2ccc(Cl)cc2)cc1OC(F)F
InChIInChI=1S/C15H13ClF2N2O4/c16-10-3-1-9(2-4-10)12(8-21)19-11-5-6-13(20(22)23)14(7-11)24-15(17)18/h1-7,12,15,19,21H,8H2
InChIKeyLXYQCELEPINICR-UHFFFAOYSA-N
MW358.73 g/mol
LogP4.00
Rot. Bonds7

About 2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol

2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol (PubChem CID 133445260) has the molecular formula C15H13ClF2N2O4 and a molecular weight of 358.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol
PubChem CID133445260
Molecular FormulaC15H13ClF2N2O4
Molecular Weight358.73 g/mol
Exact Mass358.05
IUPAC Name2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol
SMILESO=[N+]([O-])c1ccc(NC(CO)c2ccc(Cl)cc2)cc1OC(F)F
InChIInChI=1S/C15H13ClF2N2O4/c16-10-3-1-9(2-4-10)12(8-21)19-11-5-6-13(20(22)23)14(7-11)24-15(17)18/h1-7,12,15,19,21H,8H2
InChIKeyLXYQCELEPINICR-UHFFFAOYSA-N
XLogP4.00
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.73
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

2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 166641617
(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
CID 96514822
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462
N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline
CID 43718385
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
CID 133321404
N-[(6-chloro-3-pyridinyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133319279
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
CID 133324092
methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
CID 83003318
trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
2-(4-fluoroanilino)-2-(4-nitrophenyl)ethanol
CID 75238031
4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
CID 111778073

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol?
The IUPAC name of 2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol (CID 133445260) is 2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol?
The canonical SMILES for 2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol is O=[N+]([O-])c1ccc(NC(CO)c2ccc(Cl)cc2)cc1OC(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol?
The InChIKey is LXYQCELEPINICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O4/c16-10-3-1-9(2-4-10)12(8-21)19-11-5-6-13(20(22)23)14(7-11)24-15(17)18/h1-7,12,15,19,21H,8H2.
What are the key properties of 2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol?
2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol has a molecular weight of 358.73 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol is sourced from PubChem (CID 133445260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).