3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride

C19H14Cl3F6NO2 — CID 142664984

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1OCC(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F6NO2.ClH/c20-15-2-1-11(5-16(15)21)12-8-28(17(29)30-9-12)7-10-3-13(18(22,23)24)6-14(4-10)19(25,26)27;/h1-6,12H,7-9H2;1H
InChIKeyLETVLFWNCFADFV-UHFFFAOYSA-N
MW508.67 g/mol
LogP7.19
Rot. Bonds3

About 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 142664984) has the molecular formula C19H14Cl3F6NO2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID142664984
Molecular FormulaC19H14Cl3F6NO2
Molecular Weight508.67 g/mol
Exact Mass507.00
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1OCC(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F6NO2.ClH/c20-15-2-1-11(5-16(15)21)12-8-28(17(29)30-9-12)7-10-3-13(18(22,23)24)6-14(4-10)19(25,26)27;/h1-6,12H,7-9H2;1H
InChIKeyLETVLFWNCFADFV-UHFFFAOYSA-N
XLogP7.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride with MolForge

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Related Compounds

(+/-)-threo-N-Benzyl-3'',4''-dichlororitalinol methylether
CID 52949474
2-[2-(Trifluoromethyl)phenyl]ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 6734998
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one
CID 15391245
5-[2-(4-Benzylpiperidin-1-yl)ethyl]-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
CID 15886669
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 15886676
3-[3,5-Bis(trifluoromethyl)benzyl]-5-(3,4-dichlorophenyl)-5-[2-(methanesulfonyloxy)ethyl]tetrahydro-2H-1,3-oxazin-2-one
CID 15886677
5-(3,4-Dichlorophenyl)-5-[2-[4-phenyl-1-azoniabicyclo[2.2.2]oct-1-yl]ethyl]-3-[3,5-bis(trifluoromethyl)benzyl]tetrahydro-2H-1,3-oxazin-2-one chloride
CID 19591360
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,3-oxazinan-2-one
CID 19591361
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(oxan-2-yloxy)ethyl]-1,3-oxazinan-2-one
CID 21200461
5-[2-(4-Benzylpiperid-1-yl)ethyl]-3-[3,5-bis(trifluoromethyl)benzyl]-5-(3,4-dichlorophenyl)tetrahydro-2H-1,3-oxazin-2-one hydrochloride
CID 21200478
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one;hydrochloride
CID 21200581
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one;hydrate;hydrochloride
CID 88195054

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride (CID 142664984) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1OCC(c2ccc(Cl)c(Cl)c2)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is LETVLFWNCFADFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F6NO2.ClH/c20-15-2-1-11(5-16(15)21)12-8-28(17(29)30-9-12)7-10-3-13(18(22,23)24)6-14(4-10)19(25,26)27;/h1-6,12H,7-9H2;1H.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 508.67 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,4-dichlorophenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 142664984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).