N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C9H12BrF6NO2 — CID 106245359

IUPACN-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCOCC(Br)CCNC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12BrF6NO2/c1-19-4-5(10)2-3-17-7(18)6(8(11,12)13)9(14,15)16/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyXEKZVKSASGTBSM-UHFFFAOYSA-N
MW360.09 g/mol
LogP2.64
Rot. Bonds6

About N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 106245359) has the molecular formula C9H12BrF6NO2 and a molecular weight of 360.09 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID106245359
Molecular FormulaC9H12BrF6NO2
Molecular Weight360.09 g/mol
Exact Mass359.00
IUPAC NameN-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCOCC(Br)CCNC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12BrF6NO2/c1-19-4-5(10)2-3-17-7(18)6(8(11,12)13)9(14,15)16/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyXEKZVKSASGTBSM-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.09
LogP ≤ 52.64
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

N-(2-chloro-3-methoxypropyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311002
N-(3-bromo-4-methoxybutyl)-2-(2-methoxyethoxy)acetamide
CID 106245181
N-(3-bromo-4-methoxybutyl)-2-propan-2-yloxyacetamide
CID 106244897
N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244803
N-(3-bromo-4-methoxybutyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106244823
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
N-(3-bromo-4-methoxybutyl)dodecanamide
CID 106245142
4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244885
N-butyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 2748453
N-(3-bromo-4-methoxybutyl)pyrimidine-5-carboxamide
CID 106244827
N-(2-bromo-3-methylbutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311077
N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
CID 106244956

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 106245359) is N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is COCC(Br)CCNC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is XEKZVKSASGTBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF6NO2/c1-19-4-5(10)2-3-17-7(18)6(8(11,12)13)9(14,15)16/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 360.09 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 106245359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).