2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine

C13H13FN4O2 — CID 160921852

IUPAC2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(N)c2F)cn1
InChIInChI=1S/C13H13FN4O2/c1-8-2-3-9(6-16-8)7-17-10-4-5-11(18(19)20)13(15)12(10)14/h2-6,17H,7,15H2,1H3
InChIKeySSDDYRSKWMBBTE-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.63
Rot. Bonds4

About 2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine

2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 160921852) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID160921852
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(N)c2F)cn1
InChIInChI=1S/C13H13FN4O2/c1-8-2-3-9(6-16-8)7-17-10-4-5-11(18(19)20)13(15)12(10)14/h2-6,17H,7,15H2,1H3
InChIKeySSDDYRSKWMBBTE-UHFFFAOYSA-N
XLogP2.63
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 134489854
N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 60965591
3-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 62997267
2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline
CID 55141890
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
2,3,4,5,6-pentafluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 60965717
4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66110547
4-fluoro-5-iodo-2-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66100710
4-bromo-2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821802
2-chloro-4-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821823
6-N-[(6-methyl-3-pyridinyl)methyl]quinoline-5,6-diamine
CID 62997443
2-chloro-5-methyl-4-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
CID 113334324

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine (CID 160921852) is 2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine is Cc1ccc(CNc2ccc([N+](=O)[O-])c(N)c2F)cn1.
What is the InChIKey of 2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is SSDDYRSKWMBBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c1-8-2-3-9(6-16-8)7-17-10-4-5-11(18(19)20)13(15)12(10)14/h2-6,17H,7,15H2,1H3.
What are the key properties of 2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine?
2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 276.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 160921852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).