2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol

C14H13ClFN3O3 — CID 133309494

IUPAC2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol
SMILESCC(Nc1ncc([N+](=O)[O-])cc1Cl)C(O)c1ccc(F)cc1
InChIInChI=1S/C14H13ClFN3O3/c1-8(13(20)9-2-4-10(16)5-3-9)18-14-12(15)6-11(7-17-14)19(21)22/h2-8,13,20H,1H3,(H,17,18)
InChIKeyVINVCJFQAQYLRP-UHFFFAOYSA-N
MW325.73 g/mol
LogP3.32
Rot. Bonds5

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

2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol (PubChem CID 133309494) has the molecular formula C14H13ClFN3O3 and a molecular weight of 325.73 g/mol. Its IUPAC name is 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol
PubChem CID133309494
Molecular FormulaC14H13ClFN3O3
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Name2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol
SMILESCC(Nc1ncc([N+](=O)[O-])cc1Cl)C(O)c1ccc(F)cc1
InChIInChI=1S/C14H13ClFN3O3/c1-8(13(20)9-2-4-10(16)5-3-9)18-14-12(15)6-11(7-17-14)19(21)22/h2-8,13,20H,1H3,(H,17,18)
InChIKeyVINVCJFQAQYLRP-UHFFFAOYSA-N
XLogP3.32
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 53.32
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

(2S)-2-[(5-Nitropyridin-2-yl)amino]-3-phenylpropan-1-ol
CID 44630405
(5-Chloro-3-nitro-2-pyridinyl)-(3-fluorophenyl)methanol
CID 57942106
(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
(2R)-2-[(5,6-difluoro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
CID 68524756
(R)-2-(6-chloro-3-nitropyridin-2-ylamino)-2-(4-fluorophenyl)ethanol
CID 86620611
(2R)-2-[(2-Chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol
CID 86630702
(2R)-2-[(3,6-dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
CID 87407159
2-[(3,6-Dichloro-5-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
CID 87407160
2-[(6-Chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
CID 87407550
(2R)-2-[(5,6-dichloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)ethanol
CID 87407623
2-[(6-Chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol
CID 87408027

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol?
The IUPAC name of 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol (CID 133309494) is 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol is CC(Nc1ncc([N+](=O)[O-])cc1Cl)C(O)c1ccc(F)cc1.
What is the InChIKey of 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol?
The InChIKey is VINVCJFQAQYLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O3/c1-8(13(20)9-2-4-10(16)5-3-9)18-14-12(15)6-11(7-17-14)19(21)22/h2-8,13,20H,1H3,(H,17,18).
What are the key properties of 2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol?
2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-1-ol has a molecular weight of 325.73 g/mol, XLogP of 3.32, 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]-1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 133309494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).