2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene

C19H17F5O — CID 89392471

IUPAC2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene
SMILESCC1Cc2cc(Oc3c(F)c(F)c(F)c(F)c3F)c(C(C)C)cc2C1
InChIInChI=1S/C19H17F5O/c1-8(2)12-6-10-4-9(3)5-11(10)7-13(12)25-19-17(23)15(21)14(20)16(22)18(19)24/h6-9H,4-5H2,1-3H3
InChIKeyZVUAGBRQNQJZMN-UHFFFAOYSA-N
MW356.33 g/mol
LogP6.03
Rot. Bonds3

About 2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene

2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene (PubChem CID 89392471) has the molecular formula C19H17F5O and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene
PubChem CID89392471
Molecular FormulaC19H17F5O
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC Name2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene
SMILESCC1Cc2cc(Oc3c(F)c(F)c(F)c(F)c3F)c(C(C)C)cc2C1
InChIInChI=1S/C19H17F5O/c1-8(2)12-6-10-4-9(3)5-11(10)7-13(12)25-19-17(23)15(21)14(20)16(22)18(19)24/h6-9H,4-5H2,1-3H3
InChIKeyZVUAGBRQNQJZMN-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.33
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene?
The IUPAC name of 2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene (CID 89392471) is 2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene.
What is the SMILES notation for 2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene?
The canonical SMILES for 2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene is CC1Cc2cc(Oc3c(F)c(F)c(F)c(F)c3F)c(C(C)C)cc2C1.
What is the InChIKey of 2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene?
The InChIKey is ZVUAGBRQNQJZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5O/c1-8(2)12-6-10-4-9(3)5-11(10)7-13(12)25-19-17(23)15(21)14(20)16(22)18(19)24/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene?
2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene has a molecular weight of 356.33 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,3,4,5,6-pentafluorophenoxy)-6-propan-2-yl-2,3-dihydro-1H-indene is sourced from PubChem (CID 89392471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).