3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene

C22H21ClF6O2 — CID 134222761

IUPAC3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene
SMILESCCOCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2Cl)CC1
InChIInChI=1S/C22H21ClF6O2/c1-2-30-11-12-3-5-13(6-4-12)15-7-8-16(20(26)19(15)23)22(28,29)31-14-9-17(24)21(27)18(25)10-14/h7-10,12-13H,2-6,11H2,1H3
InChIKeyINUJOXRUNHGWQW-UHFFFAOYSA-N
MW466.85 g/mol
LogP7.34
Rot. Bonds7

About 3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene

3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene (PubChem CID 134222761) has the molecular formula C22H21ClF6O2 and a molecular weight of 466.85 g/mol. Its IUPAC name is 3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene.

Molecular Properties

Compound Name3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene
PubChem CID134222761
Molecular FormulaC22H21ClF6O2
Molecular Weight466.85 g/mol
Exact Mass466.11
IUPAC Name3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene
SMILESCCOCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2Cl)CC1
InChIInChI=1S/C22H21ClF6O2/c1-2-30-11-12-3-5-13(6-4-12)15-7-8-16(20(26)19(15)23)22(28,29)31-14-9-17(24)21(27)18(25)10-14/h7-10,12-13H,2-6,11H2,1H3
InChIKeyINUJOXRUNHGWQW-UHFFFAOYSA-N
XLogP7.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.85
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene?
The IUPAC name of 3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene (CID 134222761) is 3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene.
What is the SMILES notation for 3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene?
The canonical SMILES for 3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene is CCOCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2Cl)CC1.
What is the InChIKey of 3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene?
The InChIKey is INUJOXRUNHGWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF6O2/c1-2-30-11-12-3-5-13(6-4-12)15-7-8-16(20(26)19(15)23)22(28,29)31-14-9-17(24)21(27)18(25)10-14/h7-10,12-13H,2-6,11H2,1H3.
What are the key properties of 3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene?
3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene has a molecular weight of 466.85 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene is sourced from PubChem (CID 134222761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).