[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate

C41H40F10O8 — CID 88597331

IUPAC[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate
SMILESCCCC(OC(=O)Oc1ccc(-c2ccc(OCC)cc2)c(F)c1F)C(F)(F)F.CCCCC(OC(=O)Oc1ccc(-c2ccc(OCC)cc2)c(F)c1F)C(F)(F)F
InChIInChI=1S/C21H21F5O4.C20H19F5O4/c1-3-5-6-17(21(24,25)26)30-20(27)29-16-12-11-15(18(22)19(16)23)13-7-9-14(10-8-13)28-4-2;1-3-5-16(20(23,24)25)29-19(26)28-15-11-10-14(17(21)18(15)22)12-6-8-13(9-7-12)27-4-2/h7-12,17H,3-6H2,1-2H3;6-11,16H,3-5H2,1-2H3
InChIKeyUNSUBOGLZUEQKW-UHFFFAOYSA-N
MW850.74 g/mol
LogP12.94
Rot. Bonds15

About [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate

[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate (PubChem CID 88597331) has the molecular formula C41H40F10O8 and a molecular weight of 850.74 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate.

Molecular Properties

Compound Name[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate
PubChem CID88597331
Molecular FormulaC41H40F10O8
Molecular Weight850.74 g/mol
Exact Mass850.26
IUPAC Name[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate
SMILESCCCC(OC(=O)Oc1ccc(-c2ccc(OCC)cc2)c(F)c1F)C(F)(F)F.CCCCC(OC(=O)Oc1ccc(-c2ccc(OCC)cc2)c(F)c1F)C(F)(F)F
InChIInChI=1S/C21H21F5O4.C20H19F5O4/c1-3-5-6-17(21(24,25)26)30-20(27)29-16-12-11-15(18(22)19(16)23)13-7-9-14(10-8-13)28-4-2;1-3-5-16(20(23,24)25)29-19(26)28-15-11-10-14(17(21)18(15)22)12-6-8-13(9-7-12)27-4-2/h7-12,17H,3-6H2,1-2H3;6-11,16H,3-5H2,1-2H3
InChIKeyUNSUBOGLZUEQKW-UHFFFAOYSA-N
XLogP12.94
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.74
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate with MolForge

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Related Compounds

[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate
CID 88597332
[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate
CID 88597293
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
1,1,1-trifluorohexan-2-yl 2,3-difluoro-4-(4-pentylphenyl)benzoate
CID 139786521
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
1,1,1-trifluoropentan-2-yl 2,3-difluoro-4-(4-octylphenyl)benzoate
CID 139786458
3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate
CID 139786480
3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 139786508
[2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 22960043
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
1-ethoxy-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436006

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate?
The IUPAC name of [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate (CID 88597331) is [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate.
What is the SMILES notation for [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate?
The canonical SMILES for [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate is CCCC(OC(=O)Oc1ccc(-c2ccc(OCC)cc2)c(F)c1F)C(F)(F)F.CCCCC(OC(=O)Oc1ccc(-c2ccc(OCC)cc2)c(F)c1F)C(F)(F)F.
What is the InChIKey of [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate?
The InChIKey is UNSUBOGLZUEQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O4.C20H19F5O4/c1-3-5-6-17(21(24,25)26)30-20(27)29-16-12-11-15(18(22)19(16)23)13-7-9-14(10-8-13)28-4-2;1-3-5-16(20(23,24)25)29-19(26)28-15-11-10-14(17(21)18(15)22)12-6-8-13(9-7-12)27-4-2/h7-12,17H,3-6H2,1-2H3;6-11,16H,3-5H2,1-2H3.
What are the key properties of [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate?
[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate has a molecular weight of 850.74 g/mol, XLogP of 12.94, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluorohexan-2-yl carbonate;[4-(4-ethoxyphenyl)-2,3-difluorophenyl] 1,1,1-trifluoropentan-2-yl carbonate is sourced from PubChem (CID 88597331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).