2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene

C19H15F9O — CID 22440512

IUPAC2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C19H15F9O/c1-2-3-4-5-10-6-12(20)17(13(21)7-10)19(27,28)29-11-8-14(22)16(15(23)9-11)18(24,25)26/h6-9H,2-5H2,1H3
InChIKeyCEVYEORRBXGLOR-UHFFFAOYSA-N
MW430.31 g/mol
LogP7.12
Rot. Bonds7

About 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene

2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene (PubChem CID 22440512) has the molecular formula C19H15F9O and a molecular weight of 430.31 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
PubChem CID22440512
Molecular FormulaC19H15F9O
Molecular Weight430.31 g/mol
Exact Mass430.10
IUPAC Name2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(C(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C19H15F9O/c1-2-3-4-5-10-6-12(20)17(13(21)7-10)19(27,28)29-11-8-14(22)16(15(23)9-11)18(24,25)26/h6-9H,2-5H2,1H3
InChIKeyCEVYEORRBXGLOR-UHFFFAOYSA-N
XLogP7.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.31
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 123841253
2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036965
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59328163
1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene
CID 59583252
5-(4-butyl-2-fluorophenyl)-2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-(4-butyl-2-fluorophenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-hexylphenyl)benzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 159900691
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59329528
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328398
2-(4-chloro-3-fluorophenyl)-5-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59328870
1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
CID 129036890
1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene
CID 123883725
2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 129036736
1-chloro-5-[[4-[2-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
CID 129036509

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene?
The IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene (CID 22440512) is 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene.
What is the SMILES notation for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene?
The canonical SMILES for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene is CCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(C(F)(F)F)c(F)c2)c(F)c1.
What is the InChIKey of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene?
The InChIKey is CEVYEORRBXGLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F9O/c1-2-3-4-5-10-6-12(20)17(13(21)7-10)19(27,28)29-11-8-14(22)16(15(23)9-11)18(24,25)26/h6-9H,2-5H2,1H3.
What are the key properties of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene?
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene has a molecular weight of 430.31 g/mol, XLogP of 7.12, 7 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-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene is sourced from PubChem (CID 22440512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).