2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol

C13H10BrClFN3O3 — CID 133411943

IUPAC2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cnc(NCC(O)c2ccc(Cl)c(F)c2)c(Br)c1
InChIInChI=1S/C13H10BrClFN3O3/c14-9-4-8(19(21)22)5-17-13(9)18-6-12(20)7-1-2-10(15)11(16)3-7/h1-5,12,20H,6H2,(H,17,18)
InChIKeyDQWWEFBOHMRWPN-UHFFFAOYSA-N
MW390.60 g/mol
LogP3.69
Rot. Bonds5

About 2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol

2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol (PubChem CID 133411943) has the molecular formula C13H10BrClFN3O3 and a molecular weight of 390.60 g/mol. Its IUPAC name is 2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
PubChem CID133411943
Molecular FormulaC13H10BrClFN3O3
Molecular Weight390.60 g/mol
Exact Mass388.96
IUPAC Name2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cnc(NCC(O)c2ccc(Cl)c(F)c2)c(Br)c1
InChIInChI=1S/C13H10BrClFN3O3/c14-9-4-8(19(21)22)5-17-13(9)18-6-12(20)7-1-2-10(15)11(16)3-7/h1-5,12,20H,6H2,(H,17,18)
InChIKeyDQWWEFBOHMRWPN-UHFFFAOYSA-N
XLogP3.69
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The IUPAC name of 2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol (CID 133411943) is 2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The canonical SMILES for 2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol is O=[N+]([O-])c1cnc(NCC(O)c2ccc(Cl)c(F)c2)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
The InChIKey is DQWWEFBOHMRWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFN3O3/c14-9-4-8(19(21)22)5-17-13(9)18-6-12(20)7-1-2-10(15)11(16)3-7/h1-5,12,20H,6H2,(H,17,18).
What are the key properties of 2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol?
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol has a molecular weight of 390.60 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-nitro-2-pyridinyl)amino]-1-(4-chloro-3-fluorophenyl)ethanol is sourced from PubChem (CID 133411943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).