[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate

C19H19F3O2 — CID 2743784

IUPAC[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3O2/c1-18(2,3)15-10-6-14(7-11-15)17(23)24-12-13-4-8-16(9-5-13)19(20,21)22/h4-11H,12H2,1-3H3
InChIKeyLKSBDPGHDXRVDL-UHFFFAOYSA-N
MW336.35 g/mol
LogP5.36
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate

[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate (PubChem CID 2743784) has the molecular formula C19H19F3O2 and a molecular weight of 336.35 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
PubChem CID2743784
Molecular FormulaC19H19F3O2
Molecular Weight336.35 g/mol
Exact Mass336.13
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H19F3O2/c1-18(2,3)15-10-6-14(7-11-15)17(23)24-12-13-4-8-16(9-5-13)19(20,21)22/h4-11H,12H2,1-3H3
InChIKeyLKSBDPGHDXRVDL-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.35
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
(4-tert-butylphenyl)methyl 4-methylbenzoate
CID 926039
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-tert-butylphenyl)methyl 3,5-dihydroxybenzoate
CID 137442324
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate
CID 9415138

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate (CID 2743784) is [4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate?
The InChIKey is LKSBDPGHDXRVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O2/c1-18(2,3)15-10-6-14(7-11-15)17(23)24-12-13-4-8-16(9-5-13)19(20,21)22/h4-11H,12H2,1-3H3.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate?
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate has a molecular weight of 336.35 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate is sourced from PubChem (CID 2743784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).