(1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol

C15H15F2N3O3 — CID 97320969

IUPAC(1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
SMILESCc1nc(N[C@H](C)[C@@H](O)c2c(F)cccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15F2N3O3/c1-8-12(20(22)23)6-7-13(18-8)19-9(2)15(21)14-10(16)4-3-5-11(14)17/h3-7,9,15,21H,1-2H3,(H,18,19)/t9-,15-/m1/s1
InChIKeyJHZFXFZQMKMUMK-RFAUZJTJSA-N
MW323.30 g/mol
LogP3.11
Rot. Bonds5

About (1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol

(1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol (PubChem CID 97320969) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is (1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
PubChem CID97320969
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Name(1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
SMILESCc1nc(N[C@H](C)[C@@H](O)c2c(F)cccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15F2N3O3/c1-8-12(20(22)23)6-7-13(18-8)19-9(2)15(21)14-10(16)4-3-5-11(14)17/h3-7,9,15,21H,1-2H3,(H,18,19)/t9-,15-/m1/s1
InChIKeyJHZFXFZQMKMUMK-RFAUZJTJSA-N
XLogP3.11
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 53.11
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

3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 103764733
(2R)-3-methyl-2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 11447797
6-methyl-N-[1-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 80718748
N-(1-cyclopropylethyl)-6-methyl-5-nitropyridin-2-amine
CID 80718382
1-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-2-ol
CID 11436054
2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 69321388
N-(4-methoxybutan-2-yl)-6-methyl-5-nitropyridin-2-amine
CID 80712210
N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
2-[(6-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 11424958
N-(1-ethoxypropan-2-yl)-6-methyl-5-nitropyridin-2-amine
CID 80712316
(2R)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 11161107
3-fluoro-N-(6-methyl-5-nitro-2-pyridinyl)pyridine-4-carboxamide
CID 71849348

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol?
The IUPAC name of (1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol (CID 97320969) is (1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol.
What is the SMILES notation for (1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol?
The canonical SMILES for (1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol is Cc1nc(N[C@H](C)[C@@H](O)c2c(F)cccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of (1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol?
The InChIKey is JHZFXFZQMKMUMK-RFAUZJTJSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-8-12(20(22)23)6-7-13(18-8)19-9(2)15(21)14-10(16)4-3-5-11(14)17/h3-7,9,15,21H,1-2H3,(H,18,19)/t9-,15-/m1/s1.
What are the key properties of (1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol?
(1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol has a molecular weight of 323.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(2,6-difluorophenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol is sourced from PubChem (CID 97320969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).