1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

C28H31F7O — CID 118601282

IUPAC1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H31F7O/c1-2-3-16-4-6-17(7-5-16)21-12-13-22(26(32)25(21)31)18-8-10-19(11-9-18)28(34,35)36-20-14-23(29)27(33)24(30)15-20/h12-19H,2-11H2,1H3
InChIKeyHOFJCQHXRFTUFE-UHFFFAOYSA-N
MW516.54 g/mol
LogP9.40
Rot. Bonds7

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

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (PubChem CID 118601282) has the molecular formula C28H31F7O and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
PubChem CID118601282
Molecular FormulaC28H31F7O
Molecular Weight516.54 g/mol
Exact Mass516.23
IUPAC Name1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C28H31F7O/c1-2-3-16-4-6-17(7-5-16)21-12-13-22(26(32)25(21)31)18-8-10-19(11-9-18)28(34,35)36-20-14-23(29)27(33)24(30)15-20/h12-19H,2-11H2,1H3
InChIKeyHOFJCQHXRFTUFE-UHFFFAOYSA-N
XLogP9.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 59.40
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-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
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]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
5-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122578044
2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280423
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118858944
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118604522
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (CID 118601282) is 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccc(C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)c(F)c2F)CC1.
What is the InChIKey of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The InChIKey is HOFJCQHXRFTUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F7O/c1-2-3-16-4-6-17(7-5-16)21-12-13-22(26(32)25(21)31)18-8-10-19(11-9-18)28(34,35)36-20-14-23(29)27(33)24(30)15-20/h12-19H,2-11H2,1H3.
What are the key properties of 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene has a molecular weight of 516.54 g/mol, XLogP of 9.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 118601282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).