4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde

C21H15F9O3 — CID 21057423

IUPAC4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C21H15F9O3/c22-14-5-12(11-3-1-10(9-31)2-4-11)6-15(23)18(14)20(26,27)32-13-7-16(24)19(17(25)8-13)33-21(28,29)30/h5-11H,1-4H2
InChIKeyMMBUUKFWIHYJOZ-UHFFFAOYSA-N
MW486.33 g/mol
LogP6.74
Rot. Bonds6

About 4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde

4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde (PubChem CID 21057423) has the molecular formula C21H15F9O3 and a molecular weight of 486.33 g/mol. Its IUPAC name is 4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde
PubChem CID21057423
Molecular FormulaC21H15F9O3
Molecular Weight486.33 g/mol
Exact Mass486.09
IUPAC Name4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C21H15F9O3/c22-14-5-12(11-3-1-10(9-31)2-4-11)6-15(23)18(14)20(26,27)32-13-7-16(24)19(17(25)8-13)33-21(28,29)30/h5-11H,1-4H2
InChIKeyMMBUUKFWIHYJOZ-UHFFFAOYSA-N
XLogP6.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-methylbenzene
CID 89285776
4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carbaldehyde
CID 19039186
5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283125
4-[[4-(4-but-1-enylcyclohexyl)-2,6-difluorophenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 173272518
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
5-chloro-2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 58738373
1,3-difluoro-5-[4-(4,4,4-trifluorobut-1-enyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54522431
4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
CID 19039181
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
CID 67589680
2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]benzene
CID 89308321
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 21049697
5-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 54414712

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde (CID 21057423) is 4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde is O=CC1CCC(c2cc(F)c(C(F)(F)Oc3cc(F)c(OC(F)(F)F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde?
The InChIKey is MMBUUKFWIHYJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F9O3/c22-14-5-12(11-3-1-10(9-31)2-4-11)6-15(23)18(14)20(26,27)32-13-7-16(24)19(17(25)8-13)33-21(28,29)30/h5-11H,1-4H2.
What are the key properties of 4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde?
4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde has a molecular weight of 486.33 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 21057423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).