N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide

C16H16F6N2O — CID 59502593

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide
SMILESCCC(C)C(=O)N(CCC#N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F6N2O/c1-3-10(2)14(25)24(6-4-5-23)13-8-11(15(17,18)19)7-12(9-13)16(20,21)22/h7-10H,3-4,6H2,1-2H3
InChIKeyLYXYQTPXXYCFAH-UHFFFAOYSA-N
MW366.31 g/mol
LogP5.02
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide

N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide (PubChem CID 59502593) has the molecular formula C16H16F6N2O and a molecular weight of 366.31 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide
PubChem CID59502593
Molecular FormulaC16H16F6N2O
Molecular Weight366.31 g/mol
Exact Mass366.12
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide
SMILESCCC(C)C(=O)N(CCC#N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F6N2O/c1-3-10(2)14(25)24(6-4-5-23)13-8-11(15(17,18)19)7-12(9-13)16(20,21)22/h7-10H,3-4,6H2,1-2H3
InChIKeyLYXYQTPXXYCFAH-UHFFFAOYSA-N
XLogP5.02
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.31
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide (CID 59502593) is N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide is CCC(C)C(=O)N(CCC#N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide?
The InChIKey is LYXYQTPXXYCFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N2O/c1-3-10(2)14(25)24(6-4-5-23)13-8-11(15(17,18)19)7-12(9-13)16(20,21)22/h7-10H,3-4,6H2,1-2H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide has a molecular weight of 366.31 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-N-(2-cyanoethyl)-2-methylbutanamide is sourced from PubChem (CID 59502593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).