2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile

C15H11Cl2FN2O — CID 107572613

IUPAC2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C15H11Cl2FN2O/c16-12-7-11(8-13(17)15(12)18)20-9-10-3-1-2-4-14(10)21-6-5-19/h1-4,7-8,20H,6,9H2
InChIKeyIFCJIAPIQPNFLX-UHFFFAOYSA-N
MW325.17 g/mol
LogP4.65
Rot. Bonds5

About 2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile

2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile (PubChem CID 107572613) has the molecular formula C15H11Cl2FN2O and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile
PubChem CID107572613
Molecular FormulaC15H11Cl2FN2O
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C15H11Cl2FN2O/c16-12-7-11(8-13(17)15(12)18)20-9-10-3-1-2-4-14(10)21-6-5-19/h1-4,7-8,20H,6,9H2
InChIKeyIFCJIAPIQPNFLX-UHFFFAOYSA-N
XLogP4.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43757359
2-[2-[(3-chloro-4-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43758083
2-[2-[(3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 43763950
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 104775999
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenoxy]acetonitrile
CID 107571945
2-[2-[(4-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43790331
2-[2-[(2-bromo-4-chloroanilino)methyl]phenoxy]acetonitrile
CID 81262587
2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772247
2-[2-[(5-chloro-2-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43760955
2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol
CID 107572598
4-bromo-3-chloro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 103601552
2-[2-[(4-bromo-2,6-dimethylanilino)methyl]phenoxy]acetonitrile
CID 60944557

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile (CID 107572613) is 2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile?
The InChIKey is IFCJIAPIQPNFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O/c16-12-7-11(8-13(17)15(12)18)20-9-10-3-1-2-4-14(10)21-6-5-19/h1-4,7-8,20H,6,9H2.
What are the key properties of 2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile?
2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile has a molecular weight of 325.17 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dichloro-4-fluoroanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 107572613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).