(3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate

C22H19F5O2 — CID 59039920

IUPAC(3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate
SMILESCC1CCC(c2ccc(/C(F)=C(\F)C(=O)Oc3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H19F5O2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)19(25)21(27)22(28)29-16-10-17(23)20(26)18(24)11-16/h6-13H,2-5H2,1H3/b21-19+
InChIKeyNMDQSULJHUQYKD-XUTLUUPISA-N
MW410.38 g/mol
LogP6.61
Rot. Bonds4

About (3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate

(3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate (PubChem CID 59039920) has the molecular formula C22H19F5O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate
PubChem CID59039920
Molecular FormulaC22H19F5O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name(3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate
SMILESCC1CCC(c2ccc(/C(F)=C(\F)C(=O)Oc3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H19F5O2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)19(25)21(27)22(28)29-16-10-17(23)20(26)18(24)11-16/h6-13H,2-5H2,1H3/b21-19+
InChIKeyNMDQSULJHUQYKD-XUTLUUPISA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)
CID 18720762
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
(3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate
CID 19818162
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
1-[(E)-1,2-difluoro-2-[4-(4-methylcyclohexyl)phenyl]ethenyl]-4-ethoxybenzene
CID 139790644
[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 157098918
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
CID 161455344
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate?
The IUPAC name of (3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate (CID 59039920) is (3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate?
The canonical SMILES for (3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate is CC1CCC(c2ccc(/C(F)=C(\F)C(=O)Oc3cc(F)c(F)c(F)c3)cc2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate?
The InChIKey is NMDQSULJHUQYKD-XUTLUUPISA-N. The full InChI is InChI=1S/C22H19F5O2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)19(25)21(27)22(28)29-16-10-17(23)20(26)18(24)11-16/h6-13H,2-5H2,1H3/b21-19+.
What are the key properties of (3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate?
(3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate has a molecular weight of 410.38 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate is sourced from PubChem (CID 59039920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).