N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

C11H8BrF6NO — CID 174762130

IUPACN-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(CCBr)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H8BrF6NO/c12-4-3-6-1-2-7(5-8(6)10(13,14)15)19-9(20)11(16,17)18/h1-2,5H,3-4H2,(H,19,20)
InChIKeyRXGSPQHLIBNFQM-UHFFFAOYSA-N
MW364.08 g/mol
LogP4.14
Rot. Bonds3

About N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide

N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 174762130) has the molecular formula C11H8BrF6NO and a molecular weight of 364.08 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID174762130
Molecular FormulaC11H8BrF6NO
Molecular Weight364.08 g/mol
Exact Mass362.97
IUPAC NameN-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(CCBr)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H8BrF6NO/c12-4-3-6-1-2-7(5-8(6)10(13,14)15)19-9(20)11(16,17)18/h1-2,5H,3-4H2,(H,19,20)
InChIKeyRXGSPQHLIBNFQM-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 19958570
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-2,2-dimethylbutanamide
CID 65485514
N-[4-[(4,5-dimethylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 86625441
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
2,2,2-trifluoro-N-[3-methoxy-4-(trifluoromethyl)phenyl]acetamide
CID 131964350
3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
CID 154339066
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
4-[(2,2,2-trifluoroacetyl)amino]phenolate
CID 171407160
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 65484926
2,2,2-trifluoro-N-[4-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 3688505
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119675447
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide (CID 174762130) is N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc(CCBr)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is RXGSPQHLIBNFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF6NO/c12-4-3-6-1-2-7(5-8(6)10(13,14)15)19-9(20)11(16,17)18/h1-2,5H,3-4H2,(H,19,20).
What are the key properties of N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide?
N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 364.08 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174762130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).