N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide

C15H17BrF3NO2 — CID 170331072

IUPACN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide
SMILESCN(C(=O)C1CCOCC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C15H17BrF3NO2/c1-20(14(21)11-6-8-22-9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3/t13-/m0/s1
InChIKeyRUFVUKVIWHNLOV-ZDUSSCGKSA-N
MW380.20 g/mol
LogP3.94
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide (PubChem CID 170331072) has the molecular formula C15H17BrF3NO2 and a molecular weight of 380.20 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide
PubChem CID170331072
Molecular FormulaC15H17BrF3NO2
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide
SMILESCN(C(=O)C1CCOCC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C15H17BrF3NO2/c1-20(14(21)11-6-8-22-9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3/t13-/m0/s1
InChIKeyRUFVUKVIWHNLOV-ZDUSSCGKSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromo-N-methyl-N-[(oxan-4-YL)methyl]benzamide
CID 55225879
N-[(3,4-difluorophenyl)methyl]-N-methyloxane-4-carboxamide
CID 52566422
(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide
CID 95767161
2-(4-bromo-2-fluorophenyl)-2-fluoro-N-methyl-N-(oxan-4-yl)acetamide
CID 24878354
N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylacetamide
CID 163259778
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylacetamide
CID 163259809
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 163259820
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide
CID 163259840
tert-butyl 4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylate
CID 163259849
1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylazetidine-3-carboxamide
CID 163259867
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 163259881
1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
CID 163259892

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide (CID 170331072) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide is CN(C(=O)C1CCOCC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide?
The InChIKey is RUFVUKVIWHNLOV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17BrF3NO2/c1-20(14(21)11-6-8-22-9-7-11)13(15(17,18)19)10-2-4-12(16)5-3-10/h2-5,11,13H,6-9H2,1H3/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide?
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide has a molecular weight of 380.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide is sourced from PubChem (CID 170331072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).