1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene

C22H21F7O — CID 135223734

IUPAC1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(CCC2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)c(F)c1F
InChIInChI=1S/C22H21F7O/c1-12-2-6-14(20(26)19(12)25)7-3-13-4-8-15(9-5-13)22(28,29)30-16-10-17(23)21(27)18(24)11-16/h2,6,10-11,13,15H,3-5,7-9H2,1H3
InChIKeyYUCWZQYIIAVEIP-UHFFFAOYSA-N
MW434.40 g/mol
LogP7.10
Rot. Bonds6

About 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene

1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene (PubChem CID 135223734) has the molecular formula C22H21F7O and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene
PubChem CID135223734
Molecular FormulaC22H21F7O
Molecular Weight434.40 g/mol
Exact Mass434.15
IUPAC Name1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(CCC2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)c(F)c1F
InChIInChI=1S/C22H21F7O/c1-12-2-6-14(20(26)19(12)25)7-3-13-4-8-15(9-5-13)22(28,29)30-16-10-17(23)21(27)18(24)11-16/h2,6,10-11,13,15H,3-5,7-9H2,1H3
InChIKeyYUCWZQYIIAVEIP-UHFFFAOYSA-N
XLogP7.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887
5-[difluoro-(4-methoxycyclohexyl)methoxy]-1,2,3-trifluorobenzene
CID 122501992
5-[cyclohexyl(difluoro)methoxy]-1,2,3-trifluorobenzene
CID 126565052
1-[2-(4-cyclohexylcyclohexyl)ethyl]-2,3-difluoro-4-methylbenzene
CID 142376936
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
5-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122578044
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]ethyl]cyclohexyl]-5-propyloxane
CID 118592700

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene (CID 135223734) is 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(CCC2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)c(F)c1F.
What is the InChIKey of 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is YUCWZQYIIAVEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7O/c1-12-2-6-14(20(26)19(12)25)7-3-13-4-8-15(9-5-13)22(28,29)30-16-10-17(23)21(27)18(24)11-16/h2,6,10-11,13,15H,3-5,7-9H2,1H3.
What are the key properties of 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene?
1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 434.40 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]ethyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 135223734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).