3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile

C16H20F2N2 — CID 107038590

IUPAC3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
SMILESCC1(C)C(CNCc2c(F)cc(C#N)cc2F)C1(C)C
InChIInChI=1S/C16H20F2N2/c1-15(2)14(16(15,3)4)9-20-8-11-12(17)5-10(7-19)6-13(11)18/h5-6,14,20H,8-9H2,1-4H3
InChIKeyKGGBBYMESRDHRN-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.61
Rot. Bonds4

About 3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile

3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile (PubChem CID 107038590) has the molecular formula C16H20F2N2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
PubChem CID107038590
Molecular FormulaC16H20F2N2
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
SMILESCC1(C)C(CNCc2c(F)cc(C#N)cc2F)C1(C)C
InChIInChI=1S/C16H20F2N2/c1-15(2)14(16(15,3)4)9-20-8-11-12(17)5-10(7-19)6-13(11)18/h5-6,14,20H,8-9H2,1-4H3
InChIKeyKGGBBYMESRDHRN-UHFFFAOYSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79614229
N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile
CID 107038446
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 107038100
3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile
CID 107295415
4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107904494
3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
CID 107267597
4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037762
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
CID 107038923

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile (CID 107038590) is 3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile is CC1(C)C(CNCc2c(F)cc(C#N)cc2F)C1(C)C.
What is the InChIKey of 3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile?
The InChIKey is KGGBBYMESRDHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2/c1-15(2)14(16(15,3)4)9-20-8-11-12(17)5-10(7-19)6-13(11)18/h5-6,14,20H,8-9H2,1-4H3.
What are the key properties of 3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile?
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile has a molecular weight of 278.35 g/mol, XLogP of 3.61, 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-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 107038590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).