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

C25H19F7O — CID 71811658

IUPAC5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene
SMILESCCCC1Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2C1
InChIInChI=1S/C25H19F7O/c1-2-3-13-6-14-4-5-15(8-16(14)7-13)17-9-19(26)23(20(27)10-17)25(31,32)33-18-11-21(28)24(30)22(29)12-18/h4-5,8-13H,2-3,6-7H2,1H3
InChIKeyOTXAENCDDQISHM-UHFFFAOYSA-N
MW468.41 g/mol
LogP7.69
Rot. Bonds6

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

5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene (PubChem CID 71811658) has the molecular formula C25H19F7O and a molecular weight of 468.41 g/mol. Its IUPAC name is 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene
PubChem CID71811658
Molecular FormulaC25H19F7O
Molecular Weight468.41 g/mol
Exact Mass468.13
IUPAC Name5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene
SMILESCCCC1Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2C1
InChIInChI=1S/C25H19F7O/c1-2-3-13-6-14-4-5-15(8-16(14)7-13)17-9-19(26)23(20(27)10-17)25(31,32)33-18-11-21(28)24(30)22(29)12-18/h4-5,8-13H,2-3,6-7H2,1H3
InChIKeyOTXAENCDDQISHM-UHFFFAOYSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 57.69
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-propyl-2,3-dihydro-1H-indene?
The IUPAC name of 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene (CID 71811658) is 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene is CCCC1Cc2ccc(-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-propyl-2,3-dihydro-1H-indene?
The InChIKey is OTXAENCDDQISHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F7O/c1-2-3-13-6-14-4-5-15(8-16(14)7-13)17-9-19(26)23(20(27)10-17)25(31,32)33-18-11-21(28)24(30)22(29)12-18/h4-5,8-13H,2-3,6-7H2,1H3.
What are the key properties of 5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene?
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-2-propyl-2,3-dihydro-1H-indene has a molecular weight of 468.41 g/mol, XLogP of 7.69, 6 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-propyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 71811658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).