2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile

C13H21F3N2 — CID 103367445

IUPAC2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESC[C@H](NCC(C#N)C(F)(F)F)C1CCCCCC1
InChIInChI=1S/C13H21F3N2/c1-10(11-6-4-2-3-5-7-11)18-9-12(8-17)13(14,15)16/h10-12,18H,2-7,9H2,1H3/t10-,12?/m0/s1
InChIKeyNEJDXNUOSIERPH-NUHJPDEHSA-N
MW262.32 g/mol
LogP3.64
Rot. Bonds4

About 2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367445) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367445
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESC[C@H](NCC(C#N)C(F)(F)F)C1CCCCCC1
InChIInChI=1S/C13H21F3N2/c1-10(11-6-4-2-3-5-7-11)18-9-12(8-17)13(14,15)16/h10-12,18H,2-7,9H2,1H3/t10-,12?/m0/s1
InChIKeyNEJDXNUOSIERPH-NUHJPDEHSA-N
XLogP3.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367445) is 2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile is C[C@H](NCC(C#N)C(F)(F)F)C1CCCCCC1.
What is the InChIKey of 2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is NEJDXNUOSIERPH-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-10(11-6-4-2-3-5-7-11)18-9-12(8-17)13(14,15)16/h10-12,18H,2-7,9H2,1H3/t10-,12?/m0/s1.
What are the key properties of 2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 262.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).