N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide

C15H16BrF4NO2 — CID 176729594

IUPACN-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide
SMILESO=C(CC1CCOCC1)NC(c1ccc(F)c(Br)c1)C(F)(F)F
InChIInChI=1S/C15H16BrF4NO2/c16-11-8-10(1-2-12(11)17)14(15(18,19)20)21-13(22)7-9-3-5-23-6-4-9/h1-2,8-9,14H,3-7H2,(H,21,22)
InChIKeyQXISCEIMBPZIBP-UHFFFAOYSA-N
MW398.19 g/mol
LogP4.12
Rot. Bonds4

About N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide

N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide (PubChem CID 176729594) has the molecular formula C15H16BrF4NO2 and a molecular weight of 398.19 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide
PubChem CID176729594
Molecular FormulaC15H16BrF4NO2
Molecular Weight398.19 g/mol
Exact Mass397.03
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide
SMILESO=C(CC1CCOCC1)NC(c1ccc(F)c(Br)c1)C(F)(F)F
InChIInChI=1S/C15H16BrF4NO2/c16-11-8-10(1-2-12(11)17)14(15(18,19)20)21-13(22)7-9-3-5-23-6-4-9/h1-2,8-9,14H,3-7H2,(H,21,22)
InChIKeyQXISCEIMBPZIBP-UHFFFAOYSA-N
XLogP4.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.19
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-Difluorophenyl)methyl]-2-(oxan-4-YL)acetamide
CID 91907745
N-[(2-Fluorophenyl)methyl]-2-(oxan-4-YL)acetamide
CID 91918186
N-[(3-Fluorophenyl)methyl]-2-(oxan-4-YL)acetamide
CID 91918187
N-[(2,4-Difluorophenyl)methyl]-2-(oxan-4-YL)acetamide
CID 91918188
"N-(2,4-difluorobenzyl)-2-tetrahydro-2H-pyran-4-ylpropanamide"
CID 91918216
N-[(2,5-Difluorophenyl)methyl]-2-(oxan-4-YL)propanamide
CID 91918223
N-[(4-Fluorophenyl)methyl]-2-(oxan-4-YL)acetamide
CID 110851300
2-(oxan-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 117721374
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide
CID 163259793
N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]oxane-4-carboxamide
CID 168943352
N-[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide
CID 175731593
5-bromo-2-fluoro-N-(oxan-4-yl)benzamide
CID 43610272

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide (CID 176729594) is N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide is O=C(CC1CCOCC1)NC(c1ccc(F)c(Br)c1)C(F)(F)F.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide?
The InChIKey is QXISCEIMBPZIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF4NO2/c16-11-8-10(1-2-12(11)17)14(15(18,19)20)21-13(22)7-9-3-5-23-6-4-9/h1-2,8-9,14H,3-7H2,(H,21,22).
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide?
N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide has a molecular weight of 398.19 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 176729594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).