2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile

C13H17F3N2 — CID 55117876

IUPAC2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile
SMILESN#CC1(NCC(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H17F3N2/c14-13(15,16)7-18-12(6-17)10-2-8-1-9(4-10)5-11(12)3-8/h8-11,18H,1-5,7H2
InChIKeyBDTIMACCNSXBOO-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.86
Rot. Bonds2

About 2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile

2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile (PubChem CID 55117876) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile
PubChem CID55117876
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile
SMILESN#CC1(NCC(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H17F3N2/c14-13(15,16)7-18-12(6-17)10-2-8-1-9(4-10)5-11(12)3-8/h8-11,18H,1-5,7H2
InChIKeyBDTIMACCNSXBOO-UHFFFAOYSA-N
XLogP2.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile?
The IUPAC name of 2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile (CID 55117876) is 2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile is N#CC1(NCC(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile?
The InChIKey is BDTIMACCNSXBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2/c14-13(15,16)7-18-12(6-17)10-2-8-1-9(4-10)5-11(12)3-8/h8-11,18H,1-5,7H2.
What are the key properties of 2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile?
2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile has a molecular weight of 258.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylamino)adamantane-2-carbonitrile is sourced from PubChem (CID 55117876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).