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

C13H13F6NO — CID 58825547

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO/c1-3-7(2)11(21)20-10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-7H,3H2,1-2H3,(H,20,21)
InChIKeyIQASFTJITDFMEY-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.71
Rot. Bonds3

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

N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide (PubChem CID 58825547) has the molecular formula C13H13F6NO and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
PubChem CID58825547
Molecular FormulaC13H13F6NO
Molecular Weight313.24 g/mol
Exact Mass313.09
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO/c1-3-7(2)11(21)20-10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-7H,3H2,1-2H3,(H,20,21)
InChIKeyIQASFTJITDFMEY-UHFFFAOYSA-N
XLogP4.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 120604965
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylpentanamide
CID 65490224
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 123596150
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
CID 171057100
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
CID 65492016
3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 91341594
3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898660
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide (CID 58825547) is N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide?
The InChIKey is IQASFTJITDFMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO/c1-3-7(2)11(21)20-10-5-8(12(14,15)16)4-9(6-10)13(17,18)19/h4-7H,3H2,1-2H3,(H,20,21).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide has a molecular weight of 313.24 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide is sourced from PubChem (CID 58825547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).