N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide

C13H14BrF3N2O2 — CID 108934898

IUPACN-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide
SMILESO=C(Cc1ccc(Br)cc1)NCCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O2/c14-10-4-2-9(3-5-10)8-11(20)18-6-1-7-19-12(21)13(15,16)17/h2-5H,1,6-8H2,(H,18,20)(H,19,21)
InChIKeyZIBDZLXITPCOJK-UHFFFAOYSA-N
MW367.17 g/mol
LogP2.18
Rot. Bonds6

About N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide

N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide (PubChem CID 108934898) has the molecular formula C13H14BrF3N2O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide
PubChem CID108934898
Molecular FormulaC13H14BrF3N2O2
Molecular Weight367.17 g/mol
Exact Mass366.02
IUPAC NameN-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide
SMILESO=C(Cc1ccc(Br)cc1)NCCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O2/c14-10-4-2-9(3-5-10)8-11(20)18-6-1-7-19-12(21)13(15,16)17/h2-5H,1,6-8H2,(H,18,20)(H,19,21)
InChIKeyZIBDZLXITPCOJK-UHFFFAOYSA-N
XLogP2.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromobutyl)-2-(4-bromophenyl)acetamide
CID 106845842
7-[[2-(4-bromophenyl)acetyl]amino]heptanoic acid
CID 24702414
2-(4-bromophenyl)-N-[2-(butylamino)-2-oxoethyl]acetamide
CID 112990658
N-[2-[[[2-(4-bromophenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 108934266
4-(aminomethyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
CID 82097400
2-(4-bromophenyl)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502206
2-(4-bromophenyl)-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572295
N-[3-(methylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62115395
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
CID 108934852
3-(2-chlorophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
CID 108934902
4-tert-butyl-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
CID 108934829
N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]pyridine-4-carboxamide
CID 108934864

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide (CID 108934898) is N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide is O=C(Cc1ccc(Br)cc1)NCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZIBDZLXITPCOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2/c14-10-4-2-9(3-5-10)8-11(20)18-6-1-7-19-12(21)13(15,16)17/h2-5H,1,6-8H2,(H,18,20)(H,19,21).
What are the key properties of N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide?
N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 367.17 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-bromophenyl)acetyl]amino]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 108934898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).