3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile

C9H13F3N2 — CID 64555031

IUPAC3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile
SMILESN#CCCN(CCC(F)(F)F)C1CC1
InChIInChI=1S/C9H13F3N2/c10-9(11,12)4-7-14(6-1-5-13)8-2-3-8/h8H,1-4,6-7H2
InChIKeyMRGQCONFWDZSKA-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.32
Rot. Bonds5

About 3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile

3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile (PubChem CID 64555031) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile
PubChem CID64555031
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile
SMILESN#CCCN(CCC(F)(F)F)C1CC1
InChIInChI=1S/C9H13F3N2/c10-9(11,12)4-7-14(6-1-5-13)8-2-3-8/h8H,1-4,6-7H2
InChIKeyMRGQCONFWDZSKA-UHFFFAOYSA-N
XLogP2.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile (CID 64555031) is 3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile is N#CCCN(CCC(F)(F)F)C1CC1.
What is the InChIKey of 3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile?
The InChIKey is MRGQCONFWDZSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c10-9(11,12)4-7-14(6-1-5-13)8-2-3-8/h8H,1-4,6-7H2.
What are the key properties of 3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile?
3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile has a molecular weight of 206.21 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(3,3,3-trifluoropropyl)amino]propanenitrile is sourced from PubChem (CID 64555031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).