6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene

C27H25F5O — CID 118891250

IUPAC6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
SMILESCCCc1ccc(CCc2ccc3c(c2F)Oc2c(cc(CCC)c(F)c2F)C3)c(F)c1F
InChIInChI=1S/C27H25F5O/c1-3-5-15-7-8-16(22(29)21(15)28)9-10-17-11-12-19-14-20-13-18(6-4-2)23(30)25(32)27(20)33-26(19)24(17)31/h7-8,11-13H,3-6,9-10,14H2,1-2H3
InChIKeyYTBZGMZWQUKZPF-UHFFFAOYSA-N
MW460.49 g/mol
LogP7.77
Rot. Bonds7

About 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene

6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene (PubChem CID 118891250) has the molecular formula C27H25F5O and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene.

Molecular Properties

Compound Name6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
PubChem CID118891250
Molecular FormulaC27H25F5O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
SMILESCCCc1ccc(CCc2ccc3c(c2F)Oc2c(cc(CCC)c(F)c2F)C3)c(F)c1F
InChIInChI=1S/C27H25F5O/c1-3-5-15-7-8-16(22(29)21(15)28)9-10-17-11-12-19-14-20-13-18(6-4-2)23(30)25(32)27(20)33-26(19)24(17)31/h7-8,11-13H,3-6,9-10,14H2,1-2H3
InChIKeyYTBZGMZWQUKZPF-UHFFFAOYSA-N
XLogP7.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene with MolForge

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Related Compounds

2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene
CID 118891234
3,4,5-trifluoro-2-propyl-6-[2-(5-propyloxan-2-yl)ethyl]-9H-xanthene
CID 118891441
3,4,5-trifluoro-2-propyl-6-[2-[5-(4-propylcyclohexyl)oxan-2-yl]ethyl]-9H-xanthene
CID 118891106
3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene
CID 118891088
3,4,5-trifluoro-6-[(2-fluoro-4-propylphenyl)methoxy]-2-propyl-9H-xanthene
CID 118891069
3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene
CID 118891328
6-[4-(2,2-difluoroethenyl)cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891244
3,4,5-trifluoro-6-[4-(3-fluoropropyl)cyclohexyl]-2-propyl-9H-xanthene
CID 118891238
6-[difluoro-(4-propylcyclohexyl)methoxy]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891189
fluoromethane;1-fluoro-4-propylbenzene;3,4,5-trifluoro-2-(4-methoxyphenyl)-6-propyl-9H-xanthene
CID 144734058
6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 144733973
(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 118891401

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
The IUPAC name of 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene (CID 118891250) is 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene.
What is the SMILES notation for 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
The canonical SMILES for 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene is CCCc1ccc(CCc2ccc3c(c2F)Oc2c(cc(CCC)c(F)c2F)C3)c(F)c1F.
What is the InChIKey of 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
The InChIKey is YTBZGMZWQUKZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5O/c1-3-5-15-7-8-16(22(29)21(15)28)9-10-17-11-12-19-14-20-13-18(6-4-2)23(30)25(32)27(20)33-26(19)24(17)31/h7-8,11-13H,3-6,9-10,14H2,1-2H3.
What are the key properties of 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene?
6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene has a molecular weight of 460.49 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene is sourced from PubChem (CID 118891250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).