1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol

C30H27F10NO — CID 144670134

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol
SMILESCCc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1/C=N/C(C)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H27F10NO/c1-5-17-11-26(31)24(15(2)3)13-25(17)23-7-6-20(28(32,33)34)10-19(23)14-41-16(4)27(42)18-8-21(29(35,36)37)12-22(9-18)30(38,39)40/h6-16,27,42H,5H2,1-4H3/b41-14+
InChIKeyVIYQMINAPVZMSS-GKNFWFERSA-N
MW607.53 g/mol
LogP9.78
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol

1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol (PubChem CID 144670134) has the molecular formula C30H27F10NO and a molecular weight of 607.53 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol
PubChem CID144670134
Molecular FormulaC30H27F10NO
Molecular Weight607.53 g/mol
Exact Mass607.19
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol
SMILESCCc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1/C=N/C(C)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H27F10NO/c1-5-17-11-26(31)24(15(2)3)13-25(17)23-7-6-20(28(32,33)34)10-19(23)14-41-16(4)27(42)18-8-21(29(35,36)37)12-22(9-18)30(38,39)40/h6-16,27,42H,5H2,1-4H3/b41-14+
InChIKeyVIYQMINAPVZMSS-GKNFWFERSA-N
XLogP9.78
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.53
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(Benzylideneamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 134883923
2-(Benzylideneamino)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 134884033
5-phenyl-3-(trifluoromethyl)-7H-benzo[d][2]benzazepin-7-ol
CID 154717802
(4S,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069412
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069421
(4R,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069442
(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069443
(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-({2-[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]-5-(trifluoromethyl)phenyl}methylidene)amino]propan-1-ol
CID 85470307
1-[3,5-Bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol
CID 123142325
5-[(2,6-Dimethylphenyl)methylideneamino]-4-(2-fluoropropyl)-4-[4-(trifluoromethyl)phenyl]heptan-3-ol
CID 124013900
(Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 142199830
1-[4-[2-(2,3-Dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane
CID 177218721

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol (CID 144670134) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol is CCc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1/C=N/C(C)C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol?
The InChIKey is VIYQMINAPVZMSS-GKNFWFERSA-N. The full InChI is InChI=1S/C30H27F10NO/c1-5-17-11-26(31)24(15(2)3)13-25(17)23-7-6-20(28(32,33)34)10-19(23)14-41-16(4)27(42)18-8-21(29(35,36)37)12-22(9-18)30(38,39)40/h6-16,27,42H,5H2,1-4H3/b41-14+.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol?
1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol has a molecular weight of 607.53 g/mol, XLogP of 9.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol is sourced from PubChem (CID 144670134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).