5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene

C24H17F7O — CID 71811659

IUPAC5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene
SMILESCCC1Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2C1
InChIInChI=1S/C24H17F7O/c1-2-12-5-13-3-4-14(7-15(13)6-12)16-8-18(25)22(19(26)9-16)24(30,31)32-17-10-20(27)23(29)21(28)11-17/h3-4,7-12H,2,5-6H2,1H3
InChIKeyUWNXZUMHJWJXQQ-UHFFFAOYSA-N
MW454.39 g/mol
LogP7.30
Rot. Bonds5

About 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene

5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene (PubChem CID 71811659) has the molecular formula C24H17F7O and a molecular weight of 454.39 g/mol. Its IUPAC name is 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene
PubChem CID71811659
Molecular FormulaC24H17F7O
Molecular Weight454.39 g/mol
Exact Mass454.12
IUPAC Name5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene
SMILESCCC1Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2C1
InChIInChI=1S/C24H17F7O/c1-2-12-5-13-3-4-14(7-15(13)6-12)16-8-18(25)22(19(26)9-16)24(30,31)32-17-10-20(27)23(29)21(28)11-17/h3-4,7-12H,2,5-6H2,1H3
InChIKeyUWNXZUMHJWJXQQ-UHFFFAOYSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene?
The IUPAC name of 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene (CID 71811659) is 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene is CCC1Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2C1.
What is the InChIKey of 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene?
The InChIKey is UWNXZUMHJWJXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7O/c1-2-12-5-13-3-4-14(7-15(13)6-12)16-8-18(25)22(19(26)9-16)24(30,31)32-17-10-20(27)23(29)21(28)11-17/h3-4,7-12H,2,5-6H2,1H3.
What are the key properties of 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene?
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene has a molecular weight of 454.39 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-ethyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 71811659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).