3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile

C16H14ClFN2 — CID 102664293

IUPAC3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C16H14ClFN2/c1-11(13-3-2-4-15(18)8-13)20-10-14-6-5-12(9-19)7-16(14)17/h2-8,11,20H,10H2,1H3
InChIKeyQDUNUBCBEDMZBZ-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.20
Rot. Bonds4

About 3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile

3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile (PubChem CID 102664293) has the molecular formula C16H14ClFN2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
PubChem CID102664293
Molecular FormulaC16H14ClFN2
Molecular Weight288.75 g/mol
Exact Mass288.08
IUPAC Name3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C16H14ClFN2/c1-11(13-3-2-4-15(18)8-13)20-10-14-6-5-12(9-19)7-16(14)17/h2-8,11,20H,10H2,1H3
InChIKeyQDUNUBCBEDMZBZ-UHFFFAOYSA-N
XLogP4.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115598223
N-[(2,3-dichlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43080559
3-[1-[(2-chloro-4-fluorophenyl)methylamino]ethyl]phenol
CID 103792956
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]pyridine-2-carbonitrile
CID 81364964
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115761361
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 81382101
2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 103912626
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81347792

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile (CID 102664293) is 3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile is CC(NCc1ccc(C#N)cc1Cl)c1cccc(F)c1.
What is the InChIKey of 3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile?
The InChIKey is QDUNUBCBEDMZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2/c1-11(13-3-2-4-15(18)8-13)20-10-14-6-5-12(9-19)7-16(14)17/h2-8,11,20H,10H2,1H3.
What are the key properties of 3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile?
3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile has a molecular weight of 288.75 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 102664293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).