8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene

C16H13ClF5N5O2 — CID 149130270

IUPAC8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene
SMILESCN1CC(F)(F)COC2=C1C1NN=C(c3cccc(OC(F)(F)F)c3)N1N=C2Cl
InChIInChI=1S/C16H13ClF5N5O2/c1-26-6-15(18,19)7-28-11-10(26)14-24-23-13(27(14)25-12(11)17)8-3-2-4-9(5-8)29-16(20,21)22/h2-5,14,24H,6-7H2,1H3
InChIKeyRCISTQXNUZPWSX-UHFFFAOYSA-N
MW437.76 g/mol
LogP2.85
Rot. Bonds2

About 8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene

8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene (PubChem CID 149130270) has the molecular formula C16H13ClF5N5O2 and a molecular weight of 437.76 g/mol. Its IUPAC name is 8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene.

Molecular Properties

Compound Name8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene
PubChem CID149130270
Molecular FormulaC16H13ClF5N5O2
Molecular Weight437.76 g/mol
Exact Mass437.07
IUPAC Name8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene
SMILESCN1CC(F)(F)COC2=C1C1NN=C(c3cccc(OC(F)(F)F)c3)N1N=C2Cl
InChIInChI=1S/C16H13ClF5N5O2/c1-26-6-15(18,19)7-28-11-10(26)14-24-23-13(27(14)25-12(11)17)8-3-2-4-9(5-8)29-16(20,21)22/h2-5,14,24H,6-7H2,1H3
InChIKeyRCISTQXNUZPWSX-UHFFFAOYSA-N
XLogP2.85
TPSA61.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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8-chloro-5-[3-(trifluoromethoxy)phenyl]-10,14-dioxa-3,4,6,7-tetrazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraene
CID 89368177
3-chloro-5-[3-(trifluoromethoxy)phenyl]-1H-pyridin-4-one
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6-methyl-2-[3-(trifluoromethoxy)phenyl]indolizine
CID 167692317
(2R,5R)-7-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90017031
[7-[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine
CID 71294578
2-(4,4-difluorocyclohexyl)-5-methyl-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydropyrazole
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1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
N-(7-azaspiro[3.5]nonan-2-yl)-10,12,12-trimethyl-5-[3-(trifluoromethoxy)phenyl]-14-oxa-3,4,6,7,10-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),2,4,7-tetraen-8-amine;ethane
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Frequently Asked Questions

What is the IUPAC name of 8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene?
The IUPAC name of 8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene (CID 149130270) is 8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene.
What is the SMILES notation for 8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene?
The canonical SMILES for 8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene is CN1CC(F)(F)COC2=C1C1NN=C(c3cccc(OC(F)(F)F)c3)N1N=C2Cl.
What is the InChIKey of 8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene?
The InChIKey is RCISTQXNUZPWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF5N5O2/c1-26-6-15(18,19)7-28-11-10(26)14-24-23-13(27(14)25-12(11)17)8-3-2-4-9(5-8)29-16(20,21)22/h2-5,14,24H,6-7H2,1H3.
What are the key properties of 8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene?
8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene has a molecular weight of 437.76 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-12,12-difluoro-14-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,14-pentazatricyclo[7.5.0.02,6]tetradeca-1(9),4,7-triene is sourced from PubChem (CID 149130270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).