N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

C21H21BrF3NO2 — CID 55997190

IUPACN-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESCN(Cc1ccccc1Br)C(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C21H21BrF3NO2/c1-26(14-15-5-2-3-8-18(15)22)19(27)20(9-11-28-12-10-20)16-6-4-7-17(13-16)21(23,24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyDNORQEITQCIONI-UHFFFAOYSA-N
MW456.30 g/mol
LogP5.17
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (PubChem CID 55997190) has the molecular formula C21H21BrF3NO2 and a molecular weight of 456.30 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
PubChem CID55997190
Molecular FormulaC21H21BrF3NO2
Molecular Weight456.30 g/mol
Exact Mass455.07
IUPAC NameN-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
SMILESCN(Cc1ccccc1Br)C(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C21H21BrF3NO2/c1-26(14-15-5-2-3-8-18(15)22)19(27)20(9-11-28-12-10-20)16-6-4-7-17(13-16)21(23,24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyDNORQEITQCIONI-UHFFFAOYSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 55997965
N-[(2-bromophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 60630831
4-(4-chlorophenyl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 134787709
N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 56523257
N-[(2,3-dichlorophenyl)methyl]-N-methyl-4-phenyloxane-4-carboxamide
CID 39913975
N-[2-(2-bromoanilino)-2-oxoethyl]-4-(3-chlorophenyl)-N-methyloxane-4-carboxamide
CID 55997964
N-(2-ethoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51092273
N-(3-amino-4-methylpentyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 119661315
N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51091401
N-(oxan-4-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71886913
1-(aminomethyl)-N-[(2-bromophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 113312820
benzyl 2-[[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]amino]acetate
CID 60566825

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide (CID 55997190) is N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is CN(Cc1ccccc1Br)C(=O)C1(c2cccc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
The InChIKey is DNORQEITQCIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3NO2/c1-26(14-15-5-2-3-8-18(15)22)19(27)20(9-11-28-12-10-20)16-6-4-7-17(13-16)21(23,24)25/h2-8,13H,9-12,14H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide?
N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide has a molecular weight of 456.30 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-N-methyl-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 55997190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).