2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide

C16H16BrF5N2O2 — CID 56643370

IUPAC2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide
SMILESO=C1C(NC(=O)C(F)(F)Br)CCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16BrF5N2O2/c17-15(18,19)14(26)23-12-6-1-2-7-24(13(12)25)9-10-4-3-5-11(8-10)16(20,21)22/h3-5,8,12H,1-2,6-7,9H2,(H,23,26)
InChIKeyNBKHAHRSOFXZLF-UHFFFAOYSA-N
MW443.21 g/mol
LogP3.69
Rot. Bonds4

About 2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide

2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide (PubChem CID 56643370) has the molecular formula C16H16BrF5N2O2 and a molecular weight of 443.21 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide
PubChem CID56643370
Molecular FormulaC16H16BrF5N2O2
Molecular Weight443.21 g/mol
Exact Mass442.03
IUPAC Name2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide
SMILESO=C1C(NC(=O)C(F)(F)Br)CCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16BrF5N2O2/c17-15(18,19)14(26)23-12-6-1-2-7-24(13(12)25)9-10-4-3-5-11(8-10)16(20,21)22/h3-5,8,12H,1-2,6-7,9H2,(H,23,26)
InChIKeyNBKHAHRSOFXZLF-UHFFFAOYSA-N
XLogP3.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.21
LogP ≤ 53.69
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-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]benzo[b][1]benzazepine-11-carboxamide
CID 56643368
N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]-2,3-bis(trifluoromethyl)benzamide
CID 56643391
3-[[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamoylamino]propanoic acid
CID 122009220
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea
CID 177164679
N-cyclohexyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791142
(3S)-N-cyclopropyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25374926
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 94373729
2-hydroxy-N-[1-[(3-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
CID 167554743
6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45222312
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide?
The IUPAC name of 2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide (CID 56643370) is 2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide.
What is the SMILES notation for 2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide?
The canonical SMILES for 2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide is O=C1C(NC(=O)C(F)(F)Br)CCCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide?
The InChIKey is NBKHAHRSOFXZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF5N2O2/c17-15(18,19)14(26)23-12-6-1-2-7-24(13(12)25)9-10-4-3-5-11(8-10)16(20,21)22/h3-5,8,12H,1-2,6-7,9H2,(H,23,26).
What are the key properties of 2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide?
2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide has a molecular weight of 443.21 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide is sourced from PubChem (CID 56643370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).