1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide

C13H19F3N2O2 — CID 107479541

IUPAC1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)N(CCO)CC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H19F3N2O2/c14-13(15,16)10-18(7-8-19)11(20)12(9-17)5-3-1-2-4-6-12/h19H,1-8,10H2
InChIKeyHHJPNOSTMZZIJJ-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.23
Rot. Bonds4

About 1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide

1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide (PubChem CID 107479541) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
PubChem CID107479541
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)N(CCO)CC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H19F3N2O2/c14-13(15,16)10-18(7-8-19)11(20)12(9-17)5-3-1-2-4-6-12/h19H,1-8,10H2
InChIKeyHHJPNOSTMZZIJJ-UHFFFAOYSA-N
XLogP2.23
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyano-N-methyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61841993
1-cyano-N-ethyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61842043
1-cyano-N-propyl-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide
CID 61843597
1-cyano-N-methyl-N-(3,3,3-trifluoropropyl)cycloheptane-1-carboxamide
CID 65538583
2-cycloheptyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103915346
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptanecarboxamide
CID 103915349
1-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)cycloheptane-1-carboxamide
CID 105646480
1-cyano-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide
CID 106173572
1-(aminomethyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107479055
1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 107479514
1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107479522
2-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-propylpentanamide
CID 107479529

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide (CID 107479541) is 1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide is N#CC1(C(=O)N(CCO)CC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide?
The InChIKey is HHJPNOSTMZZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c14-13(15,16)10-18(7-8-19)11(20)12(9-17)5-3-1-2-4-6-12/h19H,1-8,10H2.
What are the key properties of 1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide?
1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide has a molecular weight of 292.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 107479541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).