2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile

C16H14F2N2 — CID 107880070

IUPAC2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
SMILESN#Cc1cc(CNCCc2cccc(F)c2)ccc1F
InChIInChI=1S/C16H14F2N2/c17-15-3-1-2-12(9-15)6-7-20-11-13-4-5-16(18)14(8-13)10-19/h1-5,8-9,20H,6-7,11H2
InChIKeyUYGMZXYGXXZQHE-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.17
Rot. Bonds5

About 2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile

2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile (PubChem CID 107880070) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
PubChem CID107880070
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
SMILESN#Cc1cc(CNCCc2cccc(F)c2)ccc1F
InChIInChI=1S/C16H14F2N2/c17-15-3-1-2-12(9-15)6-7-20-11-13-4-5-16(18)14(8-13)10-19/h1-5,8-9,20H,6-7,11H2
InChIKeyUYGMZXYGXXZQHE-UHFFFAOYSA-N
XLogP3.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.17
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-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 107880030
2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 103860002
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile
CID 68724768
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79544897
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile (CID 107880070) is 2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile is N#Cc1cc(CNCCc2cccc(F)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile?
The InChIKey is UYGMZXYGXXZQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2/c17-15-3-1-2-12(9-15)6-7-20-11-13-4-5-16(18)14(8-13)10-19/h1-5,8-9,20H,6-7,11H2.
What are the key properties of 2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile?
2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107880070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).