2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile

C14H9F2N3O2 — CID 107936238

IUPAC2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile
SMILESN#Cc1cc(CNc2c(F)cccc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C14H9F2N3O2/c15-11-5-4-9(6-10(11)7-17)8-18-14-12(16)2-1-3-13(14)19(20)21/h1-6,18H,8H2
InChIKeyHUXSKQQIRACZQZ-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.36
Rot. Bonds4

About 2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile

2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile (PubChem CID 107936238) has the molecular formula C14H9F2N3O2 and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile
PubChem CID107936238
Molecular FormulaC14H9F2N3O2
Molecular Weight289.24 g/mol
Exact Mass289.07
IUPAC Name2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile
SMILESN#Cc1cc(CNc2c(F)cccc2[N+](=O)[O-])ccc1F
InChIInChI=1S/C14H9F2N3O2/c15-11-5-4-9(6-10(11)7-17)8-18-14-12(16)2-1-3-13(14)19(20)21/h1-6,18H,8H2
InChIKeyHUXSKQQIRACZQZ-UHFFFAOYSA-N
XLogP3.36
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.36
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

N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
4-[(2-fluoro-6-nitroanilino)methyl]benzamide
CID 81306059
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile
CID 62531435
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310609
N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310529

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile (CID 107936238) is 2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile is N#Cc1cc(CNc2c(F)cccc2[N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile?
The InChIKey is HUXSKQQIRACZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O2/c15-11-5-4-9(6-10(11)7-17)8-18-14-12(16)2-1-3-13(14)19(20)21/h1-6,18H,8H2.
What are the key properties of 2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile?
2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile has a molecular weight of 289.24 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 107936238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).