ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate

C20H21F6NO4 — CID 162548367

IUPACethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=C(N(Cc2cccc(OC(F)(F)F)c2)CC(O)C(F)(F)F)C=CC1
InChIInChI=1S/C20H21F6NO4/c1-2-30-18(29)14-6-4-7-15(10-14)27(12-17(28)19(21,22)23)11-13-5-3-8-16(9-13)31-20(24,25)26/h3-5,7-10,14,17,28H,2,6,11-12H2,1H3
InChIKeyTWPNWVPWRORYCI-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.33
Rot. Bonds8

About ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate

ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 162548367) has the molecular formula C20H21F6NO4 and a molecular weight of 453.38 g/mol. Its IUPAC name is ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate
PubChem CID162548367
Molecular FormulaC20H21F6NO4
Molecular Weight453.38 g/mol
Exact Mass453.14
IUPAC Nameethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=C(N(Cc2cccc(OC(F)(F)F)c2)CC(O)C(F)(F)F)C=CC1
InChIInChI=1S/C20H21F6NO4/c1-2-30-18(29)14-6-4-7-15(10-14)27(12-17(28)19(21,22)23)11-13-5-3-8-16(9-13)31-20(24,25)26/h3-5,7-10,14,17,28H,2,6,11-12H2,1H3
InChIKeyTWPNWVPWRORYCI-UHFFFAOYSA-N
XLogP4.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate with MolForge

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Related Compounds

2-amino-N,3-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 119822100
(2R)-2-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119345497
3-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 119345484
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
(2S)-3-[[4-chloro-6-(4-fluorophenoxy)-1,3,5-triazin-2-yl]-[[3-(trifluoromethoxy)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 160617480
trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 126598510
1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
CID 23383261
3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol
CID 10225784
1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
CID 10167660
1,1,1-trifluoro-3-[3-(4-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 11092814
1,1,1-trifluoro-3-[3-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol
CID 10763332
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate (CID 162548367) is ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=C(N(Cc2cccc(OC(F)(F)F)c2)CC(O)C(F)(F)F)C=CC1.
What is the InChIKey of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is TWPNWVPWRORYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO4/c1-2-30-18(29)14-6-4-7-15(10-14)27(12-17(28)19(21,22)23)11-13-5-3-8-16(9-13)31-20(24,25)26/h3-5,7-10,14,17,28H,2,6,11-12H2,1H3.
What are the key properties of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate?
ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 453.38 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 162548367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).