(3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene

C30H25F9O2 — CID 143211278

About (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene

(3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene (PubChem CID 143211278) has the molecular formula C30H25F9O2 and a molecular weight of 588.51 g/mol. Its IUPAC name is (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene.

Molecular Properties

• Compound Name: (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene
• PubChem CID: 143211278
• Molecular Formula: C30H25F9O2
• Molecular Weight: 588.51 g/mol
• Exact Mass: 588.17
• IUPAC Name: (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene
• SMILES: CC1CCC([C@@H]2COc3c(cc(F)c(-c4cc(F)c(C(F)(CF)Oc5cc(F)c(F)c(F)c5)c(F)c4)c3F)C2)CC1
• InChI: InChI=1S/C30H25F9O2/c1-14-2-4-15(5-3-14)18-6-17-9-20(32)25(28(38)29(17)40-12-18)16-7-21(33)26(22(34)8-16)30(39,13-31)41-19-10-23(35)27(37)24(36)11-19/h7-11,14-15,18H,2-6,12-13H2,1H3/t14?,15?,18-,30?/m0/s1
• InChIKey: YTWIKMZOJGLIIY-YIIZYSBHSA-N
• XLogP: 8.88
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene?

The IUPAC name of (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene (CID 143211278) is (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene.

What is the SMILES notation for (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene?

The canonical SMILES for (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene is CC1CCC([C@@H]2COc3c(cc(F)c(-c4cc(F)c(C(F)(CF)Oc5cc(F)c(F)c(F)c5)c(F)c4)c3F)C2)CC1.

What is the InChIKey of (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene?

The InChIKey is YTWIKMZOJGLIIY-YIIZYSBHSA-N. The full InChI is InChI=1S/C30H25F9O2/c1-14-2-4-15(5-3-14)18-6-17-9-20(32)25(28(38)29(17)40-12-18)16-7-21(33)26(22(34)8-16)30(39,13-31)41-19-10-23(35)27(37)24(36)11-19/h7-11,14-15,18H,2-6,12-13H2,1H3/t14?,15?,18-,30?/m0/s1.

What are the key properties of (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene?

(3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene has a molecular weight of 588.51 g/mol, XLogP of 8.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[4-[1,2-difluoro-1-(3,4,5-trifluorophenoxy)ethyl]-3,5-difluorophenyl]-6,8-difluoro-3-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 143211278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).