2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene

C21H23F5O2 — CID 58953415

IUPAC2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene
SMILESCCCCCc1ccc(OC(F)(F)c2ccc(OCC)c(F)c2C(F)F)cc1
InChIInChI=1S/C21H23F5O2/c1-3-5-6-7-14-8-10-15(11-9-14)28-21(25,26)16-12-13-17(27-4-2)19(22)18(16)20(23)24/h8-13,20H,3-7H2,1-2H3
InChIKeyJNZIQYVKBDCNLR-UHFFFAOYSA-N
MW402.40 g/mol
LogP7.02
Rot. Bonds10

About 2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene

2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene (PubChem CID 58953415) has the molecular formula C21H23F5O2 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene.

Molecular Properties

Compound Name2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene
PubChem CID58953415
Molecular FormulaC21H23F5O2
Molecular Weight402.40 g/mol
Exact Mass402.16
IUPAC Name2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene
SMILESCCCCCc1ccc(OC(F)(F)c2ccc(OCC)c(F)c2C(F)F)cc1
InChIInChI=1S/C21H23F5O2/c1-3-5-6-7-14-8-10-15(11-9-14)28-21(25,26)16-12-13-17(27-4-2)19(22)18(16)20(23)24/h8-13,20H,3-7H2,1-2H3
InChIKeyJNZIQYVKBDCNLR-UHFFFAOYSA-N
XLogP7.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethyl)-1-[difluoro-(4-propylphenoxy)methyl]-4-(4-ethoxy-2-fluorophenyl)-3-fluorobenzene
CID 58953452
butane;1-hexyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143474263
4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenol
CID 145151828
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776
1-[difluoro-(4-hexylphenoxy)methyl]-4-[difluoro-(4-pentylphenoxy)methyl]benzene
CID 70178127
3-(difluoromethyl)-1-[4-[difluoro-[4-(4-pentylphenyl)phenyl]methoxy]phenyl]-2-fluoro-4-methylbenzene
CID 58953112
2-[(4-decylphenoxy)-difluoromethyl]-1,3-difluoro-4-(4-pentylphenoxy)benzene
CID 173325912
1-butyl-4-[[4-[difluoro-(4-heptylphenoxy)methyl]phenyl]-difluoromethoxy]benzene
CID 70176932
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
1-[difluoro-(4-nonylphenoxy)methyl]-4-[difluoro-(4-propylphenoxy)methyl]benzene
CID 70176896
4-[difluoro-[4-(4-pentylphenyl)phenoxy]methyl]-1-ethoxy-5-methyl-2,3-bis(trifluoromethyl)benzene
CID 59592305
2-[difluoro-(4-pentylphenoxy)methyl]-1,8,9,10-tetrafluoro-7-propyl-9,10-dihydrophenanthrene
CID 88552614

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene?
The IUPAC name of 2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene (CID 58953415) is 2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene.
What is the SMILES notation for 2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene?
The canonical SMILES for 2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene is CCCCCc1ccc(OC(F)(F)c2ccc(OCC)c(F)c2C(F)F)cc1.
What is the InChIKey of 2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene?
The InChIKey is JNZIQYVKBDCNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5O2/c1-3-5-6-7-14-8-10-15(11-9-14)28-21(25,26)16-12-13-17(27-4-2)19(22)18(16)20(23)24/h8-13,20H,3-7H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene?
2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene has a molecular weight of 402.40 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-[difluoro-(4-pentylphenoxy)methyl]-4-ethoxy-3-fluorobenzene is sourced from PubChem (CID 58953415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).