1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol

C10H12ClFN2O4 — CID 114271190

IUPAC1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CNc1c([N+](=O)[O-])ccc(Cl)c1F
InChIInChI=1S/C10H12ClFN2O4/c1-18-5-6(15)4-13-10-8(14(16)17)3-2-7(11)9(10)12/h2-3,6,13,15H,4-5H2,1H3
InChIKeyWNHSDRGRNXIRTI-UHFFFAOYSA-N
MW278.67 g/mol
LogP1.81
Rot. Bonds6

About 1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol

1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol (PubChem CID 114271190) has the molecular formula C10H12ClFN2O4 and a molecular weight of 278.67 g/mol. Its IUPAC name is 1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol
PubChem CID114271190
Molecular FormulaC10H12ClFN2O4
Molecular Weight278.67 g/mol
Exact Mass278.05
IUPAC Name1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol
SMILESCOCC(O)CNc1c([N+](=O)[O-])ccc(Cl)c1F
InChIInChI=1S/C10H12ClFN2O4/c1-18-5-6(15)4-13-10-8(14(16)17)3-2-7(11)9(10)12/h2-3,6,13,15H,4-5H2,1H3
InChIKeyWNHSDRGRNXIRTI-UHFFFAOYSA-N
XLogP1.81
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.67
LogP ≤ 51.81
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

2,3-difluoro-N-(3-methoxy-2-methylpropyl)-6-nitroaniline
CID 62531449
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
CID 78993342
4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol
CID 106245890
1-methoxy-3-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 80712438
1-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methoxypropan-2-ol
CID 79815785
1-methoxy-3-[(6-methoxy-3-nitro-2-pyridinyl)amino]propan-2-ol
CID 79889536
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153138
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol?
The IUPAC name of 1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol (CID 114271190) is 1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol.
What is the SMILES notation for 1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol?
The canonical SMILES for 1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol is COCC(O)CNc1c([N+](=O)[O-])ccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol?
The InChIKey is WNHSDRGRNXIRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O4/c1-18-5-6(15)4-13-10-8(14(16)17)3-2-7(11)9(10)12/h2-3,6,13,15H,4-5H2,1H3.
What are the key properties of 1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol?
1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol has a molecular weight of 278.67 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol is sourced from PubChem (CID 114271190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).