N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide

C13H12F6N2O2 — CID 143135379

IUPACN'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide
SMILESNC(=O)CCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F6N2O2/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)6-21-11(23)2-1-10(20)22/h3-5H,1-2,6H2,(H2,20,22)(H,21,23)
InChIKeyJCUTYJKQZYQJBN-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.61
Rot. Bonds5

About N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide

N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide (PubChem CID 143135379) has the molecular formula C13H12F6N2O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide.

Molecular Properties

Compound NameN'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide
PubChem CID143135379
Molecular FormulaC13H12F6N2O2
Molecular Weight342.24 g/mol
Exact Mass342.08
IUPAC NameN'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide
SMILESNC(=O)CCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F6N2O2/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)6-21-11(23)2-1-10(20)22/h3-5H,1-2,6H2,(H2,20,22)(H,21,23)
InChIKeyJCUTYJKQZYQJBN-UHFFFAOYSA-N
XLogP2.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
CID 87974393
2-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 58597427
undecyl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-oxopentanoate
CID 91738002
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115350323
N'-benzylbutanediamide
CID 4682951
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 11474857
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-2-(methylamino)butanamide
CID 90256548
(2R)-2-amino-N-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-3-methoxypropanamide
CID 118661025
N-(2-aminoethyl)-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 130381501

Frequently Asked Questions

What is the IUPAC name of N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide?
The IUPAC name of N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide (CID 143135379) is N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide.
What is the SMILES notation for N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide?
The canonical SMILES for N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide is NC(=O)CCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide?
The InChIKey is JCUTYJKQZYQJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6N2O2/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)6-21-11(23)2-1-10(20)22/h3-5H,1-2,6H2,(H2,20,22)(H,21,23).
What are the key properties of N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide?
N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide has a molecular weight of 342.24 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide is sourced from PubChem (CID 143135379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).