2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene

C22H13F7O — CID 139884229

IUPAC2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene
SMILESCCc1ccc2c(c1)Cc1c-2cc(F)c(-c2cc(F)c(OC(F)(F)F)c(F)c2)c1F
InChIInChI=1S/C22H13F7O/c1-2-10-3-4-13-11(5-10)6-15-14(13)9-16(23)19(20(15)26)12-7-17(24)21(18(25)8-12)30-22(27,28)29/h3-5,7-9H,2,6H2,1H3
InChIKeyDUDHAVKWTMHCJN-UHFFFAOYSA-N
MW426.33 g/mol
LogP6.94
Rot. Bonds3

About 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene

2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene (PubChem CID 139884229) has the molecular formula C22H13F7O and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene
PubChem CID139884229
Molecular FormulaC22H13F7O
Molecular Weight426.33 g/mol
Exact Mass426.09
IUPAC Name2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene
SMILESCCc1ccc2c(c1)Cc1c-2cc(F)c(-c2cc(F)c(OC(F)(F)F)c(F)c2)c1F
InChIInChI=1S/C22H13F7O/c1-2-10-3-4-13-11(5-10)6-15-14(13)9-16(23)19(20(15)26)12-7-17(24)21(18(25)8-12)30-22(27,28)29/h3-5,7-9H,2,6H2,1H3
InChIKeyDUDHAVKWTMHCJN-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.33
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene?
The IUPAC name of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene (CID 139884229) is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene.
What is the SMILES notation for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene?
The canonical SMILES for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene is CCc1ccc2c(c1)Cc1c-2cc(F)c(-c2cc(F)c(OC(F)(F)F)c(F)c2)c1F.
What is the InChIKey of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene?
The InChIKey is DUDHAVKWTMHCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F7O/c1-2-10-3-4-13-11(5-10)6-15-14(13)9-16(23)19(20(15)26)12-7-17(24)21(18(25)8-12)30-22(27,28)29/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene?
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene has a molecular weight of 426.33 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene is sourced from PubChem (CID 139884229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).