3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile

C17H16F2N2 — CID 107038679

IUPAC3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1cccc([C@H](C)NCc2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C17H16F2N2/c1-11-4-3-5-14(6-11)12(2)21-10-15-16(18)7-13(9-20)8-17(15)19/h3-8,12,21H,10H2,1-2H3/t12-/m0/s1
InChIKeyAGRKANFOOZQJHD-LBPRGKRZSA-N
MW286.33 g/mol
LogP4.00
Rot. Bonds4

About 3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile

3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 107038679) has the molecular formula C17H16F2N2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
PubChem CID107038679
Molecular FormulaC17H16F2N2
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
SMILESCc1cccc([C@H](C)NCc2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C17H16F2N2/c1-11-4-3-5-14(6-11)12(2)21-10-15-16(18)7-13(9-20)8-17(15)19/h3-8,12,21H,10H2,1-2H3/t12-/m0/s1
InChIKeyAGRKANFOOZQJHD-LBPRGKRZSA-N
XLogP4.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81364333
3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile
CID 107037630
2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 103993742
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357
3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
CID 107037642
(1S)-N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 103991886
3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
[1-(3-methylphenyl)ethylamino]methanolate
CID 163854725
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile (CID 107038679) is 3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile is Cc1cccc([C@H](C)NCc2c(F)cc(C#N)cc2F)c1.
What is the InChIKey of 3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is AGRKANFOOZQJHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16F2N2/c1-11-4-3-5-14(6-11)12(2)21-10-15-16(18)7-13(9-20)8-17(15)19/h3-8,12,21H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile?
3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile has a molecular weight of 286.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 107038679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).