ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate

C19H18F4O3 — CID 22261474

IUPACethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(F)cc1)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F4O3/c1-2-26-18(25)16(11-12-3-9-15(20)10-4-12)17(24)13-5-7-14(8-6-13)19(21,22)23/h3-10,16-17,24H,2,11H2,1H3
InChIKeyBNXZNKYIHDHGIK-UHFFFAOYSA-N
MW370.34 g/mol
LogP4.30
Rot. Bonds6

About ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 22261474) has the molecular formula C19H18F4O3 and a molecular weight of 370.34 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID22261474
Molecular FormulaC19H18F4O3
Molecular Weight370.34 g/mol
Exact Mass370.12
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(F)cc1)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F4O3/c1-2-26-18(25)16(11-12-3-9-15(20)10-4-12)17(24)13-5-7-14(8-6-13)19(21,22)23/h3-10,16-17,24H,2,11H2,1H3
InChIKeyBNXZNKYIHDHGIK-UHFFFAOYSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-hydroxy-3-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
CID 86593248
ethyl 3-(3,4-difluorophenyl)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanoate
CID 86593244
ethyl 3-(4-fluorophenyl)-3-hydroxy-2-[[4-methyl-3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
CID 22261567
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
2-amino-3-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 22261902
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
3-(4-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]propanoic acid
CID 22261867
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
3-(4-fluorophenyl)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxypropanoic acid
CID 22261853
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate
CID 11530312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate (CID 22261474) is ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(Cc1ccc(F)cc1)C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is BNXZNKYIHDHGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O3/c1-2-26-18(25)16(11-12-3-9-15(20)10-4-12)17(24)13-5-7-14(8-6-13)19(21,22)23/h3-10,16-17,24H,2,11H2,1H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 370.34 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 22261474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).