(1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene

C18H18F4 — CID 176591706

IUPAC(1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene
SMILESCCc1c(F)c(F)c(C[C@H]2CCC3C=CC=C[C@H]32)c(F)c1F
InChIInChI=1S/C18H18F4/c1-2-12-15(19)17(21)14(18(22)16(12)20)9-11-8-7-10-5-3-4-6-13(10)11/h3-6,10-11,13H,2,7-9H2,1H3/t10?,11-,13-/m1/s1
InChIKeyVDGQENFEFIUOHG-LIXJUXSLSA-N
MW310.33 g/mol
LogP5.12
Rot. Bonds3

About (1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene

(1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 176591706) has the molecular formula C18H18F4 and a molecular weight of 310.33 g/mol. Its IUPAC name is (1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name(1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene
PubChem CID176591706
Molecular FormulaC18H18F4
Molecular Weight310.33 g/mol
Exact Mass310.13
IUPAC Name(1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene
SMILESCCc1c(F)c(F)c(C[C@H]2CCC3C=CC=C[C@H]32)c(F)c1F
InChIInChI=1S/C18H18F4/c1-2-12-15(19)17(21)14(18(22)16(12)20)9-11-8-7-10-5-3-4-6-13(10)11/h3-6,10-11,13H,2,7-9H2,1H3/t10?,11-,13-/m1/s1
InChIKeyVDGQENFEFIUOHG-LIXJUXSLSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.33
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-indene;carbanide;titanium(4+)
CID 23229330
2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene)
CID 162275564
1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene
CID 142578265
5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene
CID 58813245
2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane
CID 59930608
1-[4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)heptan-4-yl]-2,3,3a,7a-tetrahydro-1H-indene
CID 58048969
lithium;1-methoxy-2,3,3a,7a-tetrahydro-1H-indene;propane
CID 162289523
1,4-diethyl-2,3,5,6-tetrafluorobenzene;1-ethyl-4-(4-ethyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzene
CID 162052100
1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene
CID 140739572
carbanide;ethenyl-dimethyl-(2,3,4,5-tetramethylcyclopentyl)silane;methane;1-propyl-2,3,3a,7a-tetrahydro-1H-indene;zirconium(4+)
CID 162271881
3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-1-ol
CID 18622622
1-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-propylsiletane
CID 18512859

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene?
The IUPAC name of (1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene (CID 176591706) is (1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene.
What is the SMILES notation for (1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene?
The canonical SMILES for (1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene is CCc1c(F)c(F)c(C[C@H]2CCC3C=CC=C[C@H]32)c(F)c1F.
What is the InChIKey of (1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene?
The InChIKey is VDGQENFEFIUOHG-LIXJUXSLSA-N. The full InChI is InChI=1S/C18H18F4/c1-2-12-15(19)17(21)14(18(22)16(12)20)9-11-8-7-10-5-3-4-6-13(10)11/h3-6,10-11,13H,2,7-9H2,1H3/t10?,11-,13-/m1/s1.
What are the key properties of (1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene?
(1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene has a molecular weight of 310.33 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 176591706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).