2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile

C12H13F3N2 — CID 103367652

IUPAC2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCN(Cc1ccccc1)CC(C#N)C(F)(F)F
InChIInChI=1S/C12H13F3N2/c1-17(8-10-5-3-2-4-6-10)9-11(7-16)12(13,14)15/h2-6,11H,8-9H2,1H3
InChIKeyAHKDYDRHXQSOKU-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.82
Rot. Bonds4

About 2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367652) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367652
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCN(Cc1ccccc1)CC(C#N)C(F)(F)F
InChIInChI=1S/C12H13F3N2/c1-17(8-10-5-3-2-4-6-10)9-11(7-16)12(13,14)15/h2-6,11H,8-9H2,1H3
InChIKeyAHKDYDRHXQSOKU-UHFFFAOYSA-N
XLogP2.82
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[benzyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
CID 2765888
2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 107367150
2-[(N-ethylanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367670
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367790
1-[benzyl(methyl)amino]-3-[ethyl(methyl)amino]propan-2-ol
CID 110929931
N'-benzyl-1-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 18070991
1-[benzyl(methyl)amino]-3-[2,2-dimethylpropyl(methyl)amino]propan-2-ol
CID 110929932
2-(benzylsulfinylmethyl)-3,3,3-trifluoropropanenitrile
CID 103372468
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
N-benzyl-1,1,1-trifluoro-N-methylmethanamine
CID 5167579
methyl 3-[(2-cyano-3,3,3-trifluoropropyl)-methylamino]-2-methylpropanoate
CID 103372172

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367652) is 2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CN(Cc1ccccc1)CC(C#N)C(F)(F)F.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is AHKDYDRHXQSOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-17(8-10-5-3-2-4-6-10)9-11(7-16)12(13,14)15/h2-6,11H,8-9H2,1H3.
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 242.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).