2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide

C13H16BrF2NO2 — CID 62855560

IUPAC2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
SMILESCCC(Br)C(=O)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16BrF2NO2/c1-3-11(14)12(18)17(2)8-9-4-6-10(7-5-9)19-13(15)16/h4-7,11,13H,3,8H2,1-2H3
InChIKeyXMDGZKBPCPKYFS-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.42
Rot. Bonds6

About 2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide

2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide (PubChem CID 62855560) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
PubChem CID62855560
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Name2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
SMILESCCC(Br)C(=O)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16BrF2NO2/c1-3-11(14)12(18)17(2)8-9-4-6-10(7-5-9)19-13(15)16/h4-7,11,13H,3,8H2,1-2H3
InChIKeyXMDGZKBPCPKYFS-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-2-methoxy-N-methylpropanamide
CID 115587549
2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanediamide
CID 60938031
(E)-N-[[4-(difluoromethoxy)phenyl]methyl]-N,2-dimethylpent-2-enamide
CID 94082091
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylprop-2-enamide
CID 43616660
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
N-[(4-bromophenyl)methyl]-2-[4-(difluoromethoxy)phenyl]-N-methylacetamide
CID 78807837
2-(butan-2-ylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 60646782
3-[4-(difluoromethoxy)phenyl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 78848081
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 55206157
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(ethylamino)-N-methylpropanamide
CID 62834915
N-[(4-bromophenyl)methyl]-3-[4-(difluoromethoxy)phenyl]-N-methylpropanamide
CID 78848085
3-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-phenylpropanamide;hydrochloride
CID 119681798

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide?
The IUPAC name of 2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide (CID 62855560) is 2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide?
The canonical SMILES for 2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide is CCC(Br)C(=O)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide?
The InChIKey is XMDGZKBPCPKYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-3-11(14)12(18)17(2)8-9-4-6-10(7-5-9)19-13(15)16/h4-7,11,13H,3,8H2,1-2H3.
What are the key properties of 2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide?
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide has a molecular weight of 336.18 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide is sourced from PubChem (CID 62855560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).