4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile

C16H14ClFN2O — CID 52702907

IUPAC4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCNc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C16H14ClFN2O/c17-13-4-7-15(18)16(10-13)20-8-1-9-21-14-5-2-12(11-19)3-6-14/h2-7,10,20H,1,8-9H2
InChIKeyQIFVKKQCJIHASZ-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.23
Rot. Bonds6

About 4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile

4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile (PubChem CID 52702907) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile
PubChem CID52702907
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCNc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C16H14ClFN2O/c17-13-4-7-15(18)16(10-13)20-8-1-9-21-14-5-2-12(11-19)3-6-14/h2-7,10,20H,1,8-9H2
InChIKeyQIFVKKQCJIHASZ-UHFFFAOYSA-N
XLogP4.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile
CID 133291798
4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid
CID 103237902
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile
CID 61031110
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
5-chloro-2-fluoro-N-(3-fluoropropyl)aniline
CID 81107052
5-chloro-2-fluoro-N-(4-methoxybutyl)aniline
CID 115735656
4-[2-(4-fluoroanilino)ethoxy]benzonitrile
CID 134030965
4-[2-(2-aminoethylamino)ethoxy]benzonitrile
CID 69276381
5-bromo-N-[2-(4-bromophenoxy)ethyl]-2-fluoroaniline
CID 63488371
5-bromo-2-fluoro-N-(3-phenoxypropyl)aniline
CID 63488219
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile?
The IUPAC name of 4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile (CID 52702907) is 4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile is N#Cc1ccc(OCCCNc2cc(Cl)ccc2F)cc1.
What is the InChIKey of 4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile?
The InChIKey is QIFVKKQCJIHASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c17-13-4-7-15(18)16(10-13)20-8-1-9-21-14-5-2-12(11-19)3-6-14/h2-7,10,20H,1,8-9H2.
What are the key properties of 4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile?
4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile has a molecular weight of 304.75 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile is sourced from PubChem (CID 52702907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).