4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile

C13H21F3N2 — CID 65089109

IUPAC4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
SMILESCC(C)C1CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2/c1-10(2)11-4-3-6-12(8-17,7-5-11)18-9-13(14,15)16/h10-11,18H,3-7,9H2,1-2H3
InChIKeySJZUDJIYXDZICK-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.64
Rot. Bonds3

About 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile

4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile (PubChem CID 65089109) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
PubChem CID65089109
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
SMILESCC(C)C1CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2/c1-10(2)11-4-3-6-12(8-17,7-5-11)18-9-13(14,15)16/h10-11,18H,3-7,9H2,1-2H3
InChIKeySJZUDJIYXDZICK-UHFFFAOYSA-N
XLogP3.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile (CID 65089109) is 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile is CC(C)C1CCCC(C#N)(NCC(F)(F)F)CC1.
What is the InChIKey of 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
The InChIKey is SJZUDJIYXDZICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-10(2)11-4-3-6-12(8-17,7-5-11)18-9-13(14,15)16/h10-11,18H,3-7,9H2,1-2H3.
What are the key properties of 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile has a molecular weight of 262.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 65089109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).