2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol

C17H19F2N3O5 — CID 24541383

IUPAC2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
SMILESCOc1cc(CNc2cc([N+](=O)[O-])ccc2NCCO)ccc1OC(F)F
InChIInChI=1S/C17H19F2N3O5/c1-26-16-8-11(2-5-15(16)27-17(18)19)10-21-14-9-12(22(24)25)3-4-13(14)20-6-7-23/h2-5,8-9,17,20-21,23H,6-7,10H2,1H3
InChIKeyRHXHXAQGNRJXQQ-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.22
Rot. Bonds10

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

2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol (PubChem CID 24541383) has the molecular formula C17H19F2N3O5 and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
PubChem CID24541383
Molecular FormulaC17H19F2N3O5
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
SMILESCOc1cc(CNc2cc([N+](=O)[O-])ccc2NCCO)ccc1OC(F)F
InChIInChI=1S/C17H19F2N3O5/c1-26-16-8-11(2-5-15(16)27-17(18)19)10-21-14-9-12(22(24)25)3-4-13(14)20-6-7-23/h2-5,8-9,17,20-21,23H,6-7,10H2,1H3
InChIKeyRHXHXAQGNRJXQQ-UHFFFAOYSA-N
XLogP3.22
TPSA105.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-2-[(3-nitrophenyl)methylamino]anilino]ethanol
CID 110881540
2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
CID 110881543
2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide
CID 9193851
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline
CID 133474708
2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol
CID 30147688
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methoxyphenyl)acetamide
CID 9104576
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-nitrophenoxy)acetamide
CID 8587220
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2,4-dinitroaniline
CID 54776512

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol?
The IUPAC name of 2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol (CID 24541383) is 2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol.
What is the SMILES notation for 2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol?
The canonical SMILES for 2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol is COc1cc(CNc2cc([N+](=O)[O-])ccc2NCCO)ccc1OC(F)F.
What is the InChIKey of 2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol?
The InChIKey is RHXHXAQGNRJXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O5/c1-26-16-8-11(2-5-15(16)27-17(18)19)10-21-14-9-12(22(24)25)3-4-13(14)20-6-7-23/h2-5,8-9,17,20-21,23H,6-7,10H2,1H3.
What are the key properties of 2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol?
2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol has a molecular weight of 383.35 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol is sourced from PubChem (CID 24541383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).