4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline

C13H12FN3O2 — CID 115613228

IUPAC4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
SMILESCc1cccnc1CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12FN3O2/c1-9-3-2-6-15-12(9)8-16-11-5-4-10(14)7-13(11)17(18)19/h2-7,16H,8H2,1H3
InChIKeyMQGNMQZRQZSCRV-UHFFFAOYSA-N
MW261.26 g/mol
LogP3.05
Rot. Bonds4

About 4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline

4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline (PubChem CID 115613228) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
PubChem CID115613228
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
SMILESCc1cccnc1CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12FN3O2/c1-9-3-2-6-15-12(9)8-16-11-5-4-10(14)7-13(11)17(18)19/h2-7,16H,8H2,1H3
InChIKeyMQGNMQZRQZSCRV-UHFFFAOYSA-N
XLogP3.05
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-fluoro-2-methoxy-N-[(3-methyl-2-pyridinyl)methyl]aniline
CID 112650115
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274
2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
CID 63306358
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749300
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43685252
1-(2,4-difluoro-5-nitrophenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63305615
4-fluoro-2-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62328916
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
CID 66134402

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline (CID 115613228) is 4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline is Cc1cccnc1CNc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline?
The InChIKey is MQGNMQZRQZSCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-9-3-2-6-15-12(9)8-16-11-5-4-10(14)7-13(11)17(18)19/h2-7,16H,8H2,1H3.
What are the key properties of 4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline?
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline has a molecular weight of 261.26 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline is sourced from PubChem (CID 115613228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).