4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile

C13H21F3N2 — CID 65089063

IUPAC4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
SMILESCCCC1CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2/c1-2-4-11-5-3-7-12(9-17,8-6-11)18-10-13(14,15)16/h11,18H,2-8,10H2,1H3
InChIKeyKTXBHWLKGPYIEG-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.78
Rot. Bonds4

About 4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile

4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile (PubChem CID 65089063) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
PubChem CID65089063
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
SMILESCCCC1CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2/c1-2-4-11-5-3-7-12(9-17,8-6-11)18-10-13(14,15)16/h11,18H,2-8,10H2,1H3
InChIKeyKTXBHWLKGPYIEG-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile (CID 65089063) is 4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile is CCCC1CCCC(C#N)(NCC(F)(F)F)CC1.
What is the InChIKey of 4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
The InChIKey is KTXBHWLKGPYIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-2-4-11-5-3-7-12(9-17,8-6-11)18-10-13(14,15)16/h11,18H,2-8,10H2,1H3.
What are the key properties of 4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile has a molecular weight of 262.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 65089063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).