3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline

C11H9FN4O2 — CID 107334664

IUPAC3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2cncnc2)c1
InChIInChI=1S/C11H9FN4O2/c12-9-1-10(3-11(2-9)16(17)18)15-6-8-4-13-7-14-5-8/h1-5,7,15H,6H2
InChIKeyFVLANORGDQZSSZ-UHFFFAOYSA-N
MW248.22 g/mol
LogP2.14
Rot. Bonds4

About 3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline

3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline (PubChem CID 107334664) has the molecular formula C11H9FN4O2 and a molecular weight of 248.22 g/mol. Its IUPAC name is 3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
PubChem CID107334664
Molecular FormulaC11H9FN4O2
Molecular Weight248.22 g/mol
Exact Mass248.07
IUPAC Name3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2cncnc2)c1
InChIInChI=1S/C11H9FN4O2/c12-9-1-10(3-11(2-9)16(17)18)15-6-8-4-13-7-14-5-8/h1-5,7,15H,6H2
InChIKeyFVLANORGDQZSSZ-UHFFFAOYSA-N
XLogP2.14
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
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

N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid
CID 81088036
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334455
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The IUPAC name of 3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline (CID 107334664) is 3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline is O=[N+]([O-])c1cc(F)cc(NCc2cncnc2)c1.
What is the InChIKey of 3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline?
The InChIKey is FVLANORGDQZSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2/c12-9-1-10(3-11(2-9)16(17)18)15-6-8-4-13-7-14-5-8/h1-5,7,15H,6H2.
What are the key properties of 3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline?
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline has a molecular weight of 248.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline is sourced from PubChem (CID 107334664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).