ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid

C18H26F3NO3 — CID 170757268

IUPACethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid
SMILESCC.CCOCc1cccc(N2CCC(C(F)(F)F)CC2)c1C(=O)O
InChIInChI=1S/C16H20F3NO3.C2H6/c1-2-23-10-11-4-3-5-13(14(11)15(21)22)20-8-6-12(7-9-20)16(17,18)19;1-2/h3-5,12H,2,6-10H2,1H3,(H,21,22);1-2H3
InChIKeyBJXBRLOPSSLYDN-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.73
Rot. Bonds5

About ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid

ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid (PubChem CID 170757268) has the molecular formula C18H26F3NO3 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Nameethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid
PubChem CID170757268
Molecular FormulaC18H26F3NO3
Molecular Weight361.40 g/mol
Exact Mass361.19
IUPAC Nameethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid
SMILESCC.CCOCc1cccc(N2CCC(C(F)(F)F)CC2)c1C(=O)O
InChIInChI=1S/C16H20F3NO3.C2H6/c1-2-23-10-11-4-3-5-13(14(11)15(21)22)20-8-6-12(7-9-20)16(17,18)19;1-2/h3-5,12H,2,6-10H2,1H3,(H,21,22);1-2H3
InChIKeyBJXBRLOPSSLYDN-UHFFFAOYSA-N
XLogP4.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(ethoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]benzoic acid
CID 170757261
ethane;2-(ethoxymethyl)-N'-hydrazinyl-6-[4-(trifluoromethyl)cyclohexyl]benzenecarboximidamide
CID 170757378
CID 86730690
CID 86730690
tert-butyl 2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzoate
CID 170757331
2-bromo-6-(4-tert-butylpiperidin-1-yl)benzoic acid
CID 114888088
2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166176381
ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
CID 169449797
2-(4,4-difluorocyclohexyl)-6-(ethoxymethyl)benzamide
CID 170756957
1-(2-cyano-4-fluorophenyl)-N-[2-(ethoxymethyl)phenyl]piperidine-4-carboxamide
CID 167954599
2-bromo-N'-hydroxy-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
CID 114883297
(4R)-N-[[2-(ethoxymethyl)phenyl]methyl]-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 124732054
ethane;1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 143567977

Frequently Asked Questions

What is the IUPAC name of ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid (CID 170757268) is ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid is CC.CCOCc1cccc(N2CCC(C(F)(F)F)CC2)c1C(=O)O.
What is the InChIKey of ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid?
The InChIKey is BJXBRLOPSSLYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3.C2H6/c1-2-23-10-11-4-3-5-13(14(11)15(21)22)20-8-6-12(7-9-20)16(17,18)19;1-2/h3-5,12H,2,6-10H2,1H3,(H,21,22);1-2H3.
What are the key properties of ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid?
ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(ethoxymethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 170757268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).