3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile

C16H13F3N2 — CID 107037514

IUPAC3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCCc2ccccc2F)c(F)c1
InChIInChI=1S/C16H13F3N2/c17-14-4-2-1-3-12(14)5-6-21-10-13-15(18)7-11(9-20)8-16(13)19/h1-4,7-8,21H,5-6,10H2
InChIKeyWKVZXOABOJXXEZ-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.31
Rot. Bonds5

About 3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile

3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile (PubChem CID 107037514) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
PubChem CID107037514
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCCc2ccccc2F)c(F)c1
InChIInChI=1S/C16H13F3N2/c17-14-4-2-1-3-12(14)5-6-21-10-13-15(18)7-11(9-20)8-16(13)19/h1-4,7-8,21H,5-6,10H2
InChIKeyWKVZXOABOJXXEZ-UHFFFAOYSA-N
XLogP3.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 17294165
2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 43221883
3-[[2-(2-fluorophenyl)ethylamino]methyl]pyridine-2-carbonitrile
CID 62895527
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114841353
3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 107038646
1-[[2-(2-fluorophenyl)ethylamino]methyl]cyclobutane-1-carbonitrile
CID 115245457
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166910
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
4-[2-(2-fluorophenyl)ethylamino]-3-methylbenzonitrile
CID 54934414

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile (CID 107037514) is 3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile is N#Cc1cc(F)c(CNCCc2ccccc2F)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile?
The InChIKey is WKVZXOABOJXXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c17-14-4-2-1-3-12(14)5-6-21-10-13-15(18)7-11(9-20)8-16(13)19/h1-4,7-8,21H,5-6,10H2.
What are the key properties of 3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile?
3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile has a molecular weight of 290.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[2-(2-fluorophenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107037514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).