ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate

C16H17F7O3 — CID 156763938

IUPACethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1C(C)(CC(F)(C(F)(F)F)C(F)(F)F)OC
InChIInChI=1S/C16H17F7O3/c1-4-26-12(24)10-7-5-6-8-11(10)13(2,25-3)9-14(17,15(18,19)20)16(21,22)23/h5-8H,4,9H2,1-3H3
InChIKeyYKPREPZODCNCNI-UHFFFAOYSA-N
MW390.30 g/mol
LogP4.95
Rot. Bonds6

About ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate

ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate (PubChem CID 156763938) has the molecular formula C16H17F7O3 and a molecular weight of 390.30 g/mol. Its IUPAC name is ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate
PubChem CID156763938
Molecular FormulaC16H17F7O3
Molecular Weight390.30 g/mol
Exact Mass390.11
IUPAC Nameethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1C(C)(CC(F)(C(F)(F)F)C(F)(F)F)OC
InChIInChI=1S/C16H17F7O3/c1-4-26-12(24)10-7-5-6-8-11(10)13(2,25-3)9-14(17,15(18,19)20)16(21,22)23/h5-8H,4,9H2,1-3H3
InChIKeyYKPREPZODCNCNI-UHFFFAOYSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 2-(1,1,2,2-tetrafluorobut-3-enyl)benzoate
CID 132822384
N,N-diethyl-2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]aniline
CID 156764657
1-butyl-2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzene
CID 156764039
ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate
CID 134851136
ethyl 2-[dichloro(phenyl)methyl]benzoate
CID 154120216
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
1-methyl-2-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzene
CID 156764554
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate?
The IUPAC name of ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate (CID 156763938) is ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate?
The canonical SMILES for ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate is CCOC(=O)c1ccccc1C(C)(CC(F)(C(F)(F)F)C(F)(F)F)OC.
What is the InChIKey of ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate?
The InChIKey is YKPREPZODCNCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F7O3/c1-4-26-12(24)10-7-5-6-8-11(10)13(2,25-3)9-14(17,15(18,19)20)16(21,22)23/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate?
ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate has a molecular weight of 390.30 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,5,5,5-tetrafluoro-2-methoxy-4-(trifluoromethyl)pentan-2-yl]benzoate is sourced from PubChem (CID 156763938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).