(2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine

C15H15F3N4O2 — CID 124743986

IUPAC(2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine
SMILESO=[N+]([O-])c1cccnc1NC[C@@H](NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)13(20-9-11-5-2-1-3-6-11)10-21-14-12(22(23)24)7-4-8-19-14/h1-8,13,20H,9-10H2,(H,19,21)/t13-/m1/s1
InChIKeyZHCOGTDDFRIQKY-CYBMUJFWSA-N
MW340.31 g/mol
LogP3.12
Rot. Bonds7

About (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine

(2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine (PubChem CID 124743986) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine
PubChem CID124743986
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name(2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine
SMILESO=[N+]([O-])c1cccnc1NC[C@@H](NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)13(20-9-11-5-2-1-3-6-11)10-21-14-12(22(23)24)7-4-8-19-14/h1-8,13,20H,9-10H2,(H,19,21)/t13-/m1/s1
InChIKeyZHCOGTDDFRIQKY-CYBMUJFWSA-N
XLogP3.12
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.12
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'}

Analyze (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine with MolForge

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Related Compounds

N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridin-2-amine
CID 106293565
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
1-(2-chlorophenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 42909539
3-nitro-N-phenylmethoxypyridin-2-amine
CID 9108958
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
4-[1-hydroxy-2-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 11608792
3-nitro-N-(3-phenylbutyl)pyridin-2-amine
CID 62404040

Frequently Asked Questions

What is the IUPAC name of (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine?
The IUPAC name of (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine (CID 124743986) is (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine.
What is the SMILES notation for (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine?
The canonical SMILES for (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine is O=[N+]([O-])c1cccnc1NC[C@@H](NCc1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine?
The InChIKey is ZHCOGTDDFRIQKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c16-15(17,18)13(20-9-11-5-2-1-3-6-11)10-21-14-12(22(23)24)7-4-8-19-14/h1-8,13,20H,9-10H2,(H,19,21)/t13-/m1/s1.
What are the key properties of (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine?
(2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine has a molecular weight of 340.31 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine is sourced from PubChem (CID 124743986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).