1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene

C23H18F14O2 — CID 139606432

IUPAC1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C23H18F14O2/c1-11-5-12(2)8-15(7-11)38-22(34,35)20(30,31)18(26,27)17(24,25)19(28,29)21(32,33)23(36,37)39-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKeyFMPDAPYJPHPNPE-UHFFFAOYSA-N
MW592.37 g/mol
LogP8.74
Rot. Bonds10

About 1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene

1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene (PubChem CID 139606432) has the molecular formula C23H18F14O2 and a molecular weight of 592.37 g/mol. Its IUPAC name is 1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene
PubChem CID139606432
Molecular FormulaC23H18F14O2
Molecular Weight592.37 g/mol
Exact Mass592.11
IUPAC Name1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C23H18F14O2/c1-11-5-12(2)8-15(7-11)38-22(34,35)20(30,31)18(26,27)17(24,25)19(28,29)21(32,33)23(36,37)39-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKeyFMPDAPYJPHPNPE-UHFFFAOYSA-N
XLogP8.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.37
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutoxy]-3,5-dimethylbenzene
CID 139606457
(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-10-phenoxydecoxy)benzene
CID 139606431
2-(3,5-dimethylphenoxy)propan-2-ol
CID 19100289
1,3,5-tris(1,1,2,2,2-pentafluoroethoxy)benzene
CID 50742090
(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71672411
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
1-[8-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]sulfanyl-3,5-dimethylbenzene
CID 139606434
1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene
CID 139606440
2-(3,5-dimethylphenoxy)-2-methylpropanoyl chloride
CID 13156236
(3,5-dimethylphenyl) 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 71672248
1-[2-(3,5-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-3,5-dimethylbenzene
CID 139607359
1-methoxy-3,5-dimethylbenzene;sulfane
CID 175727345

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene?
The IUPAC name of 1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene (CID 139606432) is 1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene?
The canonical SMILES for 1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene is Cc1cc(C)cc(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Oc2cc(C)cc(C)c2)c1.
What is the InChIKey of 1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene?
The InChIKey is FMPDAPYJPHPNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F14O2/c1-11-5-12(2)8-15(7-11)38-22(34,35)20(30,31)18(26,27)17(24,25)19(28,29)21(32,33)23(36,37)39-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3.
What are the key properties of 1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene?
1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene has a molecular weight of 592.37 g/mol, XLogP of 8.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,5-dimethylphenoxy)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptoxy]-3,5-dimethylbenzene is sourced from PubChem (CID 139606432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).