2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile

C14H9ClFIN2 — CID 107904996

IUPAC2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNc1ccc(Cl)cc1I
InChIInChI=1S/C14H9ClFIN2/c15-11-2-4-14(13(17)6-11)19-8-10-5-12(16)3-1-9(10)7-18/h1-6,19H,8H2
InChIKeyBSOPYSQTPPFRPM-UHFFFAOYSA-N
MW386.60 g/mol
LogP4.57
Rot. Bonds3

About 2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile

2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile (PubChem CID 107904996) has the molecular formula C14H9ClFIN2 and a molecular weight of 386.60 g/mol. Its IUPAC name is 2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile
PubChem CID107904996
Molecular FormulaC14H9ClFIN2
Molecular Weight386.60 g/mol
Exact Mass385.95
IUPAC Name2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNc1ccc(Cl)cc1I
InChIInChI=1S/C14H9ClFIN2/c15-11-2-4-14(13(17)6-11)19-8-10-5-12(16)3-1-9(10)7-18/h1-6,19H,8H2
InChIKeyBSOPYSQTPPFRPM-UHFFFAOYSA-N
XLogP4.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 54.57
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

2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986
4-chloro-2-[(2-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 64920275
4-fluoro-3-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79768926
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107904696
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123
3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79769186
N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoro-2-iodoaniline
CID 79769585
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile
CID 106787689
4-fluoro-2-[(3-iodoanilino)methyl]benzonitrile
CID 103761094
2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile
CID 107904052
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile (CID 107904996) is 2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CNc1ccc(Cl)cc1I.
What is the InChIKey of 2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is BSOPYSQTPPFRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFIN2/c15-11-2-4-14(13(17)6-11)19-8-10-5-12(16)3-1-9(10)7-18/h1-6,19H,8H2.
What are the key properties of 2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile?
2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile has a molecular weight of 386.60 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107904996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).