3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide

C12H16ClFN2O — CID 104580447

IUPAC3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFN2O/c1-12(2,6-11(15)17)16-7-8-9(13)4-3-5-10(8)14/h3-5,16H,6-7H2,1-2H3,(H2,15,17)
InChIKeyLYDRMOHIUXBDED-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.22
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide

3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide (PubChem CID 104580447) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide
PubChem CID104580447
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFN2O/c1-12(2,6-11(15)17)16-7-8-9(13)4-3-5-10(8)14/h3-5,16H,6-7H2,1-2H3,(H2,15,17)
InChIKeyLYDRMOHIUXBDED-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-difluorophenyl)methylamino]-3-methylbutanamide
CID 104580524
2-N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylbutane-1,2-diamine
CID 113267779
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
N-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxybutanamide
CID 94688694
2-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2-methylbutan-2-yl)acetamide
CID 113343226
N-(2-amino-2-methylpropyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 81483240
2-[(2-chloro-6-fluorophenyl)methylamino]ethyl carbamate
CID 83211387
2-[2-[(2-chloro-6-fluorophenyl)methylamino]phenyl]sulfanylacetamide
CID 43231940
N-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyacetamide
CID 82127264
N-[(2,6-dichlorophenyl)methyl]-2-methylbutan-2-amine;hydrochloride
CID 17206538
N-[2-chloro-4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]acetamide
CID 43690236
2-[(2-chloro-6-fluorophenyl)methylamino]ethyl acetate
CID 82533014

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide (CID 104580447) is 3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide is CC(C)(CC(N)=O)NCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide?
The InChIKey is LYDRMOHIUXBDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-12(2,6-11(15)17)16-7-8-9(13)4-3-5-10(8)14/h3-5,16H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide?
3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide has a molecular weight of 258.72 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide is sourced from PubChem (CID 104580447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).