(2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline

C23H20F5NO2 — CID 71049618

IUPAC(2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
SMILESFC(F)OC1=CC([C@H]2CCc3c(cccc3-c3cccc(OC(F)(F)F)c3)N2)CC=C1
InChIInChI=1S/C23H20F5NO2/c24-22(25)30-16-6-2-5-15(13-16)20-11-10-19-18(8-3-9-21(19)29-20)14-4-1-7-17(12-14)31-23(26,27)28/h1-4,6-9,12-13,15,20,22,29H,5,10-11H2/t15?,20-/m1/s1
InChIKeyOWTGDGZZEKCIQP-YQYDADCPSA-N
MW437.41 g/mol
LogP6.68
Rot. Bonds5

About (2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline

(2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 71049618) has the molecular formula C23H20F5NO2 and a molecular weight of 437.41 g/mol. Its IUPAC name is (2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
PubChem CID71049618
Molecular FormulaC23H20F5NO2
Molecular Weight437.41 g/mol
Exact Mass437.14
IUPAC Name(2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
SMILESFC(F)OC1=CC([C@H]2CCc3c(cccc3-c3cccc(OC(F)(F)F)c3)N2)CC=C1
InChIInChI=1S/C23H20F5NO2/c24-22(25)30-16-6-2-5-15(13-16)20-11-10-19-18(8-3-9-21(19)29-20)14-4-1-7-17(12-14)31-23(26,27)28/h1-4,6-9,12-13,15,20,22,29H,5,10-11H2/t15?,20-/m1/s1
InChIKeyOWTGDGZZEKCIQP-YQYDADCPSA-N
XLogP6.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-quinoline
CID 89321225
(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 89321291
(2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 89319584
(2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol
CID 89319502
(2R)-5-(3-fluorophenyl)-1-propyl-2-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-quinoline
CID 71085112
2-(difluoromethoxy)-4-fluoro-1-[3-(trifluoromethoxy)phenyl]benzene
CID 118842889
4-chloro-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]benzene
CID 118828304
1,2-difluoro-3-[3-(trifluoromethoxy)phenyl]benzene
CID 22355337
1-(difluoromethoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622409
(2R)-1-propyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline
CID 143710700
3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 59009044
2-chloro-1-(difluoromethyl)-3-[3-(trifluoromethoxy)phenyl]benzene
CID 134619600

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline (CID 71049618) is (2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline is FC(F)OC1=CC([C@H]2CCc3c(cccc3-c3cccc(OC(F)(F)F)c3)N2)CC=C1.
What is the InChIKey of (2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is OWTGDGZZEKCIQP-YQYDADCPSA-N. The full InChI is InChI=1S/C23H20F5NO2/c24-22(25)30-16-6-2-5-15(13-16)20-11-10-19-18(8-3-9-21(19)29-20)14-4-1-7-17(12-14)31-23(26,27)28/h1-4,6-9,12-13,15,20,22,29H,5,10-11H2/t15?,20-/m1/s1.
What are the key properties of (2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline?
(2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 437.41 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(difluoromethoxy)cyclohexa-2,4-dien-1-yl]-5-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 71049618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).