2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide

C11H9BrF5NO2 — CID 176659769

IUPAC2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESO=C(CBr)NCC(F)(F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H9BrF5NO2/c12-5-9(19)18-6-10(13,14)7-2-1-3-8(4-7)20-11(15,16)17/h1-4H,5-6H2,(H,18,19)
InChIKeyOQNUQSHNPVQKKQ-UHFFFAOYSA-N
MW362.09 g/mol
LogP3.19
Rot. Bonds5

About 2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide

2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 176659769) has the molecular formula C11H9BrF5NO2 and a molecular weight of 362.09 g/mol. Its IUPAC name is 2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide
PubChem CID176659769
Molecular FormulaC11H9BrF5NO2
Molecular Weight362.09 g/mol
Exact Mass360.97
IUPAC Name2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESO=C(CBr)NCC(F)(F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H9BrF5NO2/c12-5-9(19)18-6-10(13,14)7-2-1-3-8(4-7)20-11(15,16)17/h1-4H,5-6H2,(H,18,19)
InChIKeyOQNUQSHNPVQKKQ-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 24956819
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 24952899
3-methoxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192939
2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 62916357
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
4-chloro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266060
1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89266013
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1,2-oxazole-5-carboxamide
CID 59192843

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 176659769) is 2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide is O=C(CBr)NCC(F)(F)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide?
The InChIKey is OQNUQSHNPVQKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF5NO2/c12-5-9(19)18-6-10(13,14)7-2-1-3-8(4-7)20-11(15,16)17/h1-4H,5-6H2,(H,18,19).
What are the key properties of 2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide?
2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 362.09 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 176659769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).