N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide

C13H17F2NO — CID 110780967

IUPACN-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO/c1-13(2,3)7-12(17)16-8-9-6-10(14)4-5-11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeySCNUJACDPCWPBZ-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.02
Rot. Bonds3

About N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide

N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide (PubChem CID 110780967) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide
PubChem CID110780967
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC NameN-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C13H17F2NO/c1-13(2,3)7-12(17)16-8-9-6-10(14)4-5-11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeySCNUJACDPCWPBZ-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide
CID 63795355
methyl 3-[(2,5-difluorophenyl)methylamino]-3-oxopropanoate
CID 115174318
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
3-amino-N-[(2,5-difluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266703
N,N'-bis[(2,5-difluorophenyl)methyl]-2-methylidenebutanediamide
CID 155513092
2-[4-(aminomethyl)phenyl]-N-[(2,5-difluorophenyl)methyl]acetamide
CID 63793376
N-(2-amino-2-methylpropyl)-2-(2,5-difluorophenyl)acetamide;hydrochloride
CID 119627760
N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide
CID 103020675
N-[(2,5-difluorophenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 63791911
2-(cyclopentylamino)-N-[(2,5-difluorophenyl)methyl]acetamide
CID 63793411
2-[(2,5-difluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 63792612
3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide
CID 110755430

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide (CID 110780967) is N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide?
The InChIKey is SCNUJACDPCWPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-13(2,3)7-12(17)16-8-9-6-10(14)4-5-11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide?
N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide has a molecular weight of 241.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 110780967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).