N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide

C12H13BrF3NO — CID 82259344

IUPACN-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide
SMILESCCC(Br)Cc1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13BrF3NO/c1-2-9(13)7-8-3-5-10(6-4-8)17-11(18)12(14,15)16/h3-6,9H,2,7H2,1H3,(H,17,18)
InChIKeyHFXMNPVMXQZEDE-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.90
Rot. Bonds4

About N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide

N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 82259344) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID82259344
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC NameN-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide
SMILESCCC(Br)Cc1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H13BrF3NO/c1-2-9(13)7-8-3-5-10(6-4-8)17-11(18)12(14,15)16/h3-6,9H,2,7H2,1H3,(H,17,18)
InChIKeyHFXMNPVMXQZEDE-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.90
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

2,2,2-trifluoro-N-[4-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 3688505
N-[4-(2-bromobutyl)phenyl]cyclopropanecarboxamide
CID 82254939
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
2,2,2-trifluoro-N-[4-[(propan-2-ylamino)methyl]phenyl]acetamide
CID 15498276
N-[4-(chloromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 117275285
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208
N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide
CID 62855176
N-[4-(2-bromo-3-methylbutyl)phenyl]-2,2-dimethylpropanamide
CID 82259470
N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide
CID 82258917
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
4-(4-acetamidophenyl)-3-bromobutanoic acid
CID 82351983
N-(4-ethylphenyl)-2,2,3,3-tetrafluoropropanamide
CID 103731916

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide (CID 82259344) is N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide is CCC(Br)Cc1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is HFXMNPVMXQZEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-2-9(13)7-8-3-5-10(6-4-8)17-11(18)12(14,15)16/h3-6,9H,2,7H2,1H3,(H,17,18).
What are the key properties of N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide?
N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 324.14 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 82259344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).