3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol

C8H8ClF2N3O3 — CID 113462858

IUPAC3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
SMILESO=[N+]([O-])c1cnc(NCC(F)(F)CO)c(Cl)c1
InChIInChI=1S/C8H8ClF2N3O3/c9-6-1-5(14(16)17)2-12-7(6)13-3-8(10,11)4-15/h1-2,15H,3-4H2,(H,12,13)
InChIKeyGKSNPQMXHGIJIZ-UHFFFAOYSA-N
MW267.62 g/mol
LogP1.68
Rot. Bonds5

About 3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol

3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol (PubChem CID 113462858) has the molecular formula C8H8ClF2N3O3 and a molecular weight of 267.62 g/mol. Its IUPAC name is 3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
PubChem CID113462858
Molecular FormulaC8H8ClF2N3O3
Molecular Weight267.62 g/mol
Exact Mass267.02
IUPAC Name3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
SMILESO=[N+]([O-])c1cnc(NCC(F)(F)CO)c(Cl)c1
InChIInChI=1S/C8H8ClF2N3O3/c9-6-1-5(14(16)17)2-12-7(6)13-3-8(10,11)4-15/h1-2,15H,3-4H2,(H,12,13)
InChIKeyGKSNPQMXHGIJIZ-UHFFFAOYSA-N
XLogP1.68
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.62
LogP ≤ 51.68
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-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114154314
3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
CID 113245601
1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,3-dimethylpentan-2-ol
CID 133309984
[1-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]cyclopropyl]methanol
CID 103721042
3-chloro-N-(2-methylpentan-2-yl)-5-nitropyridin-2-amine
CID 113238793
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447
2-methyl-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 62476852
2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 114384478
1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol
CID 103679852
3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
CID 103679906

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol (CID 113462858) is 3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol is O=[N+]([O-])c1cnc(NCC(F)(F)CO)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is GKSNPQMXHGIJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2N3O3/c9-6-1-5(14(16)17)2-12-7(6)13-3-8(10,11)4-15/h1-2,15H,3-4H2,(H,12,13).
What are the key properties of 3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol?
3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 267.62 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 113462858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).