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

C9H13F3N2 — CID 103367749

IUPAC2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCN(CC1CC1)CC(C#N)C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-14(5-7-2-3-7)6-8(4-13)9(10,11)12/h7-8H,2-3,5-6H2,1H3
InChIKeyKMJSZORELFLVNB-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.03
Rot. Bonds4

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

2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367749) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367749
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCN(CC1CC1)CC(C#N)C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-14(5-7-2-3-7)6-8(4-13)9(10,11)12/h7-8H,2-3,5-6H2,1H3
InChIKeyKMJSZORELFLVNB-UHFFFAOYSA-N
XLogP2.03
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367749) is 2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CN(CC1CC1)CC(C#N)C(F)(F)F.
What is the InChIKey of 2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is KMJSZORELFLVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-14(5-7-2-3-7)6-8(4-13)9(10,11)12/h7-8H,2-3,5-6H2,1H3.
What are the key properties of 2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 206.21 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylmethyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).