N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide

C12H15F2NO — CID 110781014

IUPACN-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO/c1-8(2)5-12(16)15-7-9-3-4-10(13)11(14)6-9/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)
InChIKeyHPDQSELQPMLCTK-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.63
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide

N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide (PubChem CID 110781014) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
PubChem CID110781014
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO/c1-8(2)5-12(16)15-7-9-3-4-10(13)11(14)6-9/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)
InChIKeyHPDQSELQPMLCTK-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-fluoro-4-propan-2-yloxyphenyl)methyl]-3-methylbutanamide
CID 110782111
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686762
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
N-[(3-ethylphenyl)methyl]-3-methylbutanamide
CID 70824104
N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide
CID 59099086
N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide
CID 54966098
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
N-[(3,4-difluorophenyl)methyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119705537
1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115593160

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide (CID 110781014) is N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide is CC(C)CC(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide?
The InChIKey is HPDQSELQPMLCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-8(2)5-12(16)15-7-9-3-4-10(13)11(14)6-9/h3-4,6,8H,5,7H2,1-2H3,(H,15,16).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide?
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide has a molecular weight of 227.25 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 110781014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).