3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine

C12H10FN3O2 — CID 99835552

IUPAC3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine
SMILESO=[N+]([O-])c1ccc(CNc2ccncc2F)cc1
InChIInChI=1S/C12H10FN3O2/c13-11-8-14-6-5-12(11)15-7-9-1-3-10(4-2-9)16(17)18/h1-6,8H,7H2,(H,14,15)
InChIKeyFISHBXZSTMSJKX-UHFFFAOYSA-N
MW247.23 g/mol
LogP2.74
Rot. Bonds4

About 3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine

3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine (PubChem CID 99835552) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is 3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine
PubChem CID99835552
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine
SMILESO=[N+]([O-])c1ccc(CNc2ccncc2F)cc1
InChIInChI=1S/C12H10FN3O2/c13-11-8-14-6-5-12(11)15-7-9-1-3-10(4-2-9)16(17)18/h1-6,8H,7H2,(H,14,15)
InChIKeyFISHBXZSTMSJKX-UHFFFAOYSA-N
XLogP2.74
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 52.74
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

2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574355
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
CID 107643575
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
N-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195
2-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine
CID 106192668
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234
N-[(2,5-difluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10084201
N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594969
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine?
The IUPAC name of 3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine (CID 99835552) is 3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine.
What is the SMILES notation for 3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine?
The canonical SMILES for 3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine is O=[N+]([O-])c1ccc(CNc2ccncc2F)cc1.
What is the InChIKey of 3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine?
The InChIKey is FISHBXZSTMSJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2/c13-11-8-14-6-5-12(11)15-7-9-1-3-10(4-2-9)16(17)18/h1-6,8H,7H2,(H,14,15).
What are the key properties of 3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine?
3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine has a molecular weight of 247.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine is sourced from PubChem (CID 99835552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).