N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide

C17H24F3NO2 — CID 18736042

IUPACN-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide
SMILESCCCCN(C(=O)CC(C)(C)C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H24F3NO2/c1-5-6-10-21(15(22)12-16(2,3)4)13-8-7-9-14(11-13)23-17(18,19)20/h7-9,11H,5-6,10,12H2,1-4H3
InChIKeyBOCBTJBOZDDTMW-UHFFFAOYSA-N
MW331.38 g/mol
LogP5.15
Rot. Bonds6

About N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide

N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide (PubChem CID 18736042) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound NameN-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide
PubChem CID18736042
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC NameN-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide
SMILESCCCCN(C(=O)CC(C)(C)C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H24F3NO2/c1-5-6-10-21(15(22)12-16(2,3)4)13-8-7-9-14(11-13)23-17(18,19)20/h7-9,11H,5-6,10,12H2,1-4H3
InChIKeyBOCBTJBOZDDTMW-UHFFFAOYSA-N
XLogP5.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-N-(3-fluorophenyl)-3,3-dimethylbutanamide
CID 18736125
N-(3-bromophenyl)-N-butyl-3,3-dimethylbutanamide
CID 18735896
N-butyl-N-[3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 18736126
N-nonan-5-yl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 71106762
tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate
CID 19001931
N-pentan-3-yl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 142120433
N-(ethoxymethyl)-2-methylsulfinyl-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 54449322
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
CID 119135300
3-amino-N-butyl-3-methyl-N-phenylbutanamide
CID 64678131
N-butyl-N-(2-chlorophenyl)-3,3-dimethylbutanamide
CID 18736065
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
tert-butyl N-butyl-N-(3-hydroxyphenyl)carbamate
CID 125116625

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide (CID 18736042) is N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide is CCCCN(C(=O)CC(C)(C)C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is BOCBTJBOZDDTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-5-6-10-21(15(22)12-16(2,3)4)13-8-7-9-14(11-13)23-17(18,19)20/h7-9,11H,5-6,10,12H2,1-4H3.
What are the key properties of N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide?
N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 331.38 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,3-dimethyl-N-[3-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 18736042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).