3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide

C13H18F2N2O — CID 112684717

IUPAC3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1c(F)cccc1F
InChIInChI=1S/C13H18F2N2O/c1-9(2)17-13(18)6-7-16-8-10-11(14)4-3-5-12(10)15/h3-5,9,16H,6-8H2,1-2H3,(H,17,18)
InChIKeyFDQBUKHUPKJZNL-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.97
Rot. Bonds6

About 3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide

3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide (PubChem CID 112684717) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide
PubChem CID112684717
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNCc1c(F)cccc1F
InChIInChI=1S/C13H18F2N2O/c1-9(2)17-13(18)6-7-16-8-10-11(14)4-3-5-12(10)15/h3-5,9,16H,6-8H2,1-2H3,(H,17,18)
InChIKeyFDQBUKHUPKJZNL-UHFFFAOYSA-N
XLogP1.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-2-methylanilino)-N-propan-2-ylpropanamide
CID 62623240
(2S)-4-[(2,6-difluorophenyl)methylamino]butan-2-ol
CID 96500088
3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 107349417
N-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 60761684
3-(furan-2-ylmethylamino)-N-propan-2-ylpropanamide
CID 60765510
N-[2-[(2,6-difluorophenyl)methylamino]ethyl]acetamide
CID 28684466
N-[1-(2,6-difluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 54861876
3-[(2,5-dichlorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115761702
3-(1H-indol-4-ylmethylamino)-N-propan-2-ylpropanamide
CID 112688766
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
N-propan-2-yl-3-[(4-trimethylsilylphenyl)methylamino]propanamide
CID 103438048
3-[(4-acetamidophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581419

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide (CID 112684717) is 3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNCc1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide?
The InChIKey is FDQBUKHUPKJZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-9(2)17-13(18)6-7-16-8-10-11(14)4-3-5-12(10)15/h3-5,9,16H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide?
3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide has a molecular weight of 256.30 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 112684717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).