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

C12H19F3N2 — CID 65088497

IUPAC4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2/c1-10(2)4-3-5-11(8-16,7-6-10)17-9-12(13,14)15/h17H,3-7,9H2,1-2H3
InChIKeyQKCJNTDLRUOTAX-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.39
Rot. Bonds2

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

4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile (PubChem CID 65088497) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
PubChem CID65088497
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2/c1-10(2)4-3-5-11(8-16,7-6-10)17-9-12(13,14)15/h17H,3-7,9H2,1-2H3
InChIKeyQKCJNTDLRUOTAX-UHFFFAOYSA-N
XLogP3.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile (CID 65088497) is 4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile is CC1(C)CCCC(C#N)(NCC(F)(F)F)CC1.
What is the InChIKey of 4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
The InChIKey is QKCJNTDLRUOTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-10(2)4-3-5-11(8-16,7-6-10)17-9-12(13,14)15/h17H,3-7,9H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile?
4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 65088497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).