2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol

C13H11ClFN3O3 — CID 133304560

IUPAC2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cnc(NC(CO)c2ccccc2F)c(Cl)c1
InChIInChI=1S/C13H11ClFN3O3/c14-10-5-8(18(20)21)6-16-13(10)17-12(7-19)9-3-1-2-4-11(9)15/h1-6,12,19H,7H2,(H,16,17)
InChIKeyHWZITVYFCRXQSZ-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.93
Rot. Bonds5

About 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol

2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol (PubChem CID 133304560) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol
PubChem CID133304560
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Name2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cnc(NC(CO)c2ccccc2F)c(Cl)c1
InChIInChI=1S/C13H11ClFN3O3/c14-10-5-8(18(20)21)6-16-13(10)17-12(7-19)9-3-1-2-4-11(9)15/h1-6,12,19H,7H2,(H,16,17)
InChIKeyHWZITVYFCRXQSZ-UHFFFAOYSA-N
XLogP2.93
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 52.93
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

N-[(4-chlorophenyl)methyl]-5-nitropyridin-2-amine
CID 2804600
2-[[4-(3,4-Dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol
CID 52949555
2-[[6-[(2-Chloro-4-fluorophenyl)methylamino]-3-pyridinyl]-methylamino]ethanol
CID 75430819
4-[[3-Nitro-5-(trifluoromethyl)pyridin-2-yl]amino]cyclohexan-1-ol
CID 18509819
[4-(2-Chloro-4-trifluoromethyl-phenyl)-3-nitro-pyridin-2-yl]-(1-methoxymethyl-propyl)-amine
CID 22052174
[4-(2-Chloro-4-trifluoromethyl-phenyl)-3-nitro-pyridin-2-yl]-(2-methoxy-1-methyl-ethyl)-amine
CID 22052211
[4-(2-Chloro-4-dimethylamino-5-fluoro-phenyl)-3-nitro-pyridin-2-yl]-(1-methoxymethyl-propyl)-amine
CID 22052227
6-chloro-N-[2-(4-fluorophenyl)ethyl]-3-nitropyridin-2-amine
CID 43330324
(2S)-2-[(5-Nitropyridin-2-yl)amino]-3-phenylpropan-1-ol
CID 44630405
6-chloro-N-[1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-amine
CID 61500766
(S)-2-(5,6-Difluoro-3-nitropyridin-2-ylamino)-2-(4-fluorophenyl)ethanol
CID 67456178
2-[(5,6-Difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
CID 67456179

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol?
The IUPAC name of 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol (CID 133304560) is 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol?
The canonical SMILES for 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol is O=[N+]([O-])c1cnc(NC(CO)c2ccccc2F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol?
The InChIKey is HWZITVYFCRXQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c14-10-5-8(18(20)21)6-16-13(10)17-12(7-19)9-3-1-2-4-11(9)15/h1-6,12,19H,7H2,(H,16,17).
What are the key properties of 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol?
2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol has a molecular weight of 311.70 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-2-(2-fluorophenyl)ethanol is sourced from PubChem (CID 133304560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).