3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile

C16H14F2N2 — CID 105403421

IUPAC3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
SMILESN#CCCN(Cc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C16H14F2N2/c17-14-9-13(10-15(18)11-14)12-20(8-4-7-19)16-5-2-1-3-6-16/h1-3,5-6,9-11H,4,8,12H2
InChIKeyFAZJPXZAZNDNLV-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.89
Rot. Bonds5

About 3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile

3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile (PubChem CID 105403421) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
PubChem CID105403421
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
SMILESN#CCCN(Cc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C16H14F2N2/c17-14-9-13(10-15(18)11-14)12-20(8-4-7-19)16-5-2-1-3-6-16/h1-3,5-6,9-11H,4,8,12H2
InChIKeyFAZJPXZAZNDNLV-UHFFFAOYSA-N
XLogP3.89
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
CID 24710281
3-[(3,5-difluorophenyl)methyl-methylamino]propanenitrile
CID 115879627
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile
CID 29042087
3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile
CID 106263980
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile
CID 106863435
3-[N-(3-oxopropyl)anilino]propanenitrile
CID 63040161
3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
CID 22761568
3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile
CID 65013488

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile (CID 105403421) is 3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile is N#CCCN(Cc1cc(F)cc(F)c1)c1ccccc1.
What is the InChIKey of 3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile?
The InChIKey is FAZJPXZAZNDNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2/c17-14-9-13(10-15(18)11-14)12-20(8-4-7-19)16-5-2-1-3-6-16/h1-3,5-6,9-11H,4,8,12H2.
What are the key properties of 3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile?
3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile has a molecular weight of 272.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile is sourced from PubChem (CID 105403421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).