(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene

C18H15BrF4O — CID 59009841

IUPAC(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESFC(F)C(F)(F)Oc1cccc([C@H]2CCc3c(Br)cccc3C2)c1
InChIInChI=1S/C18H15BrF4O/c19-16-6-2-4-13-9-12(7-8-15(13)16)11-3-1-5-14(10-11)24-18(22,23)17(20)21/h1-6,10,12,17H,7-9H2/t12-/m0/s1
InChIKeyYVBQFXRQFUVLLH-LBPRGKRZSA-N
MW403.21 g/mol
LogP5.96
Rot. Bonds4

About (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene

(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 59009841) has the molecular formula C18H15BrF4O and a molecular weight of 403.21 g/mol. Its IUPAC name is (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID59009841
Molecular FormulaC18H15BrF4O
Molecular Weight403.21 g/mol
Exact Mass402.02
IUPAC Name(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESFC(F)C(F)(F)Oc1cccc([C@H]2CCc3c(Br)cccc3C2)c1
InChIInChI=1S/C18H15BrF4O/c19-16-6-2-4-13-9-12(7-8-15(13)16)11-3-1-5-14(10-11)24-18(22,23)17(20)21/h1-6,10,12,17H,7-9H2/t12-/m0/s1
InChIKeyYVBQFXRQFUVLLH-LBPRGKRZSA-N
XLogP5.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.21
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-bromo-1-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinoline
CID 59009890
5-bromo-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline
CID 59009817
2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline
CID 59009816
3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one
CID 64506215
(2R)-1-propyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline
CID 143710700
ethane;2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-thiophen-2-yl-1,2,3,4-tetrahydroquinoline
CID 143710731
cyclopropyl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanol
CID 91657136
1,1,1-trifluoro-3-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24774923
sulfane;(2S)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 159457832
1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 154983267
(2S)-1-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24775477
1-methoxy-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 22508169

Frequently Asked Questions

What is the IUPAC name of (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 59009841) is (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is FC(F)C(F)(F)Oc1cccc([C@H]2CCc3c(Br)cccc3C2)c1.
What is the InChIKey of (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is YVBQFXRQFUVLLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15BrF4O/c19-16-6-2-4-13-9-12(7-8-15(13)16)11-3-1-5-14(10-11)24-18(22,23)17(20)21/h1-6,10,12,17H,7-9H2/t12-/m0/s1.
What are the key properties of (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene?
(2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 403.21 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-bromo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 59009841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).