1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene

C23H19F7O — CID 118592712

IUPAC1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
SMILESC=CCCC1CC=C(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C23H19F7O/c1-2-3-4-13-5-7-14(8-6-13)16-9-10-17(21(27)20(16)26)23(29,30)31-15-11-18(24)22(28)19(25)12-15/h2,7,9-13H,1,3-6,8H2
InChIKeyMEJXVMRNJVCBJH-UHFFFAOYSA-N
MW444.39 g/mol
LogP7.66
Rot. Bonds7

About 1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene

1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene (PubChem CID 118592712) has the molecular formula C23H19F7O and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
PubChem CID118592712
Molecular FormulaC23H19F7O
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
SMILESC=CCCC1CC=C(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C23H19F7O/c1-2-3-4-13-5-7-14(8-6-13)16-9-10-17(21(27)20(16)26)23(29,30)31-15-11-18(24)22(28)19(25)12-15/h2,7,9-13H,1,3-6,8H2
InChIKeyMEJXVMRNJVCBJH-UHFFFAOYSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexen-1-yl)benzene
CID 118601350
1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118592615
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67732064
1-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 67731705
2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol
CID 89203745
5-[difluoro-[2-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]cyclohexyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 122578175
2-[4-[4-[4-(4-but-3-enylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88571641
4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
CID 89203747
5-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70177526
1-(4-but-3-enylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorobenzene
CID 67732059
5-(4-but-3-enylcyclohexyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyrimidine
CID 58383723
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 122577177

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene (CID 118592712) is 1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene is C=CCCC1CC=C(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CC1.
What is the InChIKey of 1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
The InChIKey is MEJXVMRNJVCBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7O/c1-2-3-4-13-5-7-14(8-6-13)16-9-10-17(21(27)20(16)26)23(29,30)31-15-11-18(24)22(28)19(25)12-15/h2,7,9-13H,1,3-6,8H2.
What are the key properties of 1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene?
1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene has a molecular weight of 444.39 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-enylcyclohexen-1-yl)-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene is sourced from PubChem (CID 118592712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).