2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene

C24H26F6O — CID 20653800

IUPAC2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H26F6O/c1-2-3-4-5-15-6-8-16(9-7-15)17-12-21(27)23(22(28)13-17)24(29,30)31-18-10-11-19(25)20(26)14-18/h10-16H,2-9H2,1H3
InChIKeyXYXMUTPAVCHTQQ-UHFFFAOYSA-N
MW444.46 g/mol
LogP8.23
Rot. Bonds8

About 2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene

2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene (PubChem CID 20653800) has the molecular formula C24H26F6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
PubChem CID20653800
Molecular FormulaC24H26F6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C24H26F6O/c1-2-3-4-5-15-6-8-16(9-7-15)17-12-21(27)23(22(28)13-17)24(29,30)31-18-10-11-19(25)20(26)14-18/h10-16H,2-9H2,1H3
InChIKeyXYXMUTPAVCHTQQ-UHFFFAOYSA-N
XLogP8.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 58.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?
The IUPAC name of 2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene (CID 20653800) is 2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?
The InChIKey is XYXMUTPAVCHTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O/c1-2-3-4-5-15-6-8-16(9-7-15)17-12-21(27)23(22(28)13-17)24(29,30)31-18-10-11-19(25)20(26)14-18/h10-16H,2-9H2,1H3.
What are the key properties of 2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene?
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene has a molecular weight of 444.46 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 20653800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).