2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile

C17H17F2N3 — CID 133411353

IUPAC2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile
SMILESCN(C)Cc1ccc(CNc2ccc(F)cc2C#N)cc1F
InChIInChI=1S/C17H17F2N3/c1-22(2)11-13-4-3-12(7-16(13)19)10-21-17-6-5-15(18)8-14(17)9-20/h3-8,21H,10-11H2,1-2H3
InChIKeyFLCKPVRRABLECS-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.51
Rot. Bonds5

About 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile

2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile (PubChem CID 133411353) has the molecular formula C17H17F2N3 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile
PubChem CID133411353
Molecular FormulaC17H17F2N3
Molecular Weight301.34 g/mol
Exact Mass301.14
IUPAC Name2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile
SMILESCN(C)Cc1ccc(CNc2ccc(F)cc2C#N)cc1F
InChIInChI=1S/C17H17F2N3/c1-22(2)11-13-4-3-12(7-16(13)19)10-21-17-6-5-15(18)8-14(17)9-20/h3-8,21H,10-11H2,1-2H3
InChIKeyFLCKPVRRABLECS-UHFFFAOYSA-N
XLogP3.51
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methylamino]-5-fluorobenzonitrile
CID 82012960
5-fluoro-2-[(3-fluoro-4-hydroxyphenyl)methylamino]benzonitrile
CID 103703300
5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
CID 82014691
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzonitrile
CID 133411413
2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile
CID 63674991
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-5-fluorobenzonitrile
CID 79034163
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
CID 63674317
5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile
CID 133316804
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4,6-dimethylpyrimidin-2-amine
CID 133411326

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile (CID 133411353) is 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile is CN(C)Cc1ccc(CNc2ccc(F)cc2C#N)cc1F.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile?
The InChIKey is FLCKPVRRABLECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3/c1-22(2)11-13-4-3-12(7-16(13)19)10-21-17-6-5-15(18)8-14(17)9-20/h3-8,21H,10-11H2,1-2H3.
What are the key properties of 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile?
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile has a molecular weight of 301.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 133411353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).