1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol

C9H9ClF2N2O3 — CID 168640845

IUPAC1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
SMILESO=[N+]([O-])c1cc(F)c(F)cc1NCC(O)CCl
InChIInChI=1S/C9H9ClF2N2O3/c10-3-5(15)4-13-8-1-6(11)7(12)2-9(8)14(16)17/h1-2,5,13,15H,3-4H2
InChIKeyXQOOSOXZWWHIFY-UHFFFAOYSA-N
MW266.63 g/mol
LogP1.88
Rot. Bonds5

About 1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol

1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol (PubChem CID 168640845) has the molecular formula C9H9ClF2N2O3 and a molecular weight of 266.63 g/mol. Its IUPAC name is 1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
PubChem CID168640845
Molecular FormulaC9H9ClF2N2O3
Molecular Weight266.63 g/mol
Exact Mass266.03
IUPAC Name1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
SMILESO=[N+]([O-])c1cc(F)c(F)cc1NCC(O)CCl
InChIInChI=1S/C9H9ClF2N2O3/c10-3-5(15)4-13-8-1-6(11)7(12)2-9(8)14(16)17/h1-2,5,13,15H,3-4H2
InChIKeyXQOOSOXZWWHIFY-UHFFFAOYSA-N
XLogP1.88
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.63
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 168638021
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365
1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
CID 113495879
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
2-chloro-N-(4,5-difluoro-2-nitrophenyl)acetamide
CID 83309276
1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
CID 168636563
3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
CID 114093822
1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol
CID 168638095
1-chloro-3-(4-nitro-2-sulfanylanilino)propan-2-ol
CID 168639913
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
1-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
CID 133300983
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol (CID 168640845) is 1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol is O=[N+]([O-])c1cc(F)c(F)cc1NCC(O)CCl.
What is the InChIKey of 1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol?
The InChIKey is XQOOSOXZWWHIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2N2O3/c10-3-5(15)4-13-8-1-6(11)7(12)2-9(8)14(16)17/h1-2,5,13,15H,3-4H2.
What are the key properties of 1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol?
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol has a molecular weight of 266.63 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol is sourced from PubChem (CID 168640845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).