3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile

C14H9F2IN2 — CID 79769186

IUPAC3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(F)cc2I)c(F)c1
InChIInChI=1S/C14H9F2IN2/c15-11-3-4-14(13(17)6-11)19-8-10-2-1-9(7-18)5-12(10)16/h1-6,19H,8H2
InChIKeyPWNPCUCTWAAKSC-UHFFFAOYSA-N
MW370.14 g/mol
LogP4.05
Rot. Bonds3

About 3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile

3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile (PubChem CID 79769186) has the molecular formula C14H9F2IN2 and a molecular weight of 370.14 g/mol. Its IUPAC name is 3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
PubChem CID79769186
Molecular FormulaC14H9F2IN2
Molecular Weight370.14 g/mol
Exact Mass369.98
IUPAC Name3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc(F)cc2I)c(F)c1
InChIInChI=1S/C14H9F2IN2/c15-11-3-4-14(13(17)6-11)19-8-10-2-1-9(7-18)5-12(10)16/h1-6,19H,8H2
InChIKeyPWNPCUCTWAAKSC-UHFFFAOYSA-N
XLogP4.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.14
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79768926
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
CID 63359487
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-2-iodoaniline
CID 79768402
2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile
CID 107904996
3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
CID 107528339
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile (CID 79769186) is 3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile is N#Cc1ccc(CNc2ccc(F)cc2I)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile?
The InChIKey is PWNPCUCTWAAKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2IN2/c15-11-3-4-14(13(17)6-11)19-8-10-2-1-9(7-18)5-12(10)16/h1-6,19H,8H2.
What are the key properties of 3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile?
3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile has a molecular weight of 370.14 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile is sourced from PubChem (CID 79769186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).