(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate

C22H21F5O2 — CID 118858603

IUPAC(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C22H21F5O2/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(20(26)19(15)25)22(28)29-14-10-17(23)21(27)18(24)11-14/h8-13H,2-7H2,1H3
InChIKeyRYVSHVPETZPMAF-UHFFFAOYSA-N
MW412.40 g/mol
LogP6.68
Rot. Bonds5

About (3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate

(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate (PubChem CID 118858603) has the molecular formula C22H21F5O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
PubChem CID118858603
Molecular FormulaC22H21F5O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C22H21F5O2/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(20(26)19(15)25)22(28)29-14-10-17(23)21(27)18(24)11-14/h8-13H,2-7H2,1H3
InChIKeyRYVSHVPETZPMAF-UHFFFAOYSA-N
XLogP6.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
1-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331721
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
(3,4,5-trifluorophenyl) 4-[2-(4-ethylcyclohexyl)ethyl]-2-fluorobenzoate
CID 22886792
(3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate
CID 19818162
(4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate
CID 20683383
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate (CID 118858603) is (3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)c(F)c2F)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate?
The InChIKey is RYVSHVPETZPMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5O2/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(20(26)19(15)25)22(28)29-14-10-17(23)21(27)18(24)11-14/h8-13H,2-7H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate?
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate has a molecular weight of 412.40 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 118858603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).