1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol

C27H26F12N2O — CID 89293144

IUPAC1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol
SMILESC/C(CC(C)(C(F)(F)F)C(F)(F)F)=N\c1ccccc1CCc1ccccc1/N=C(\C)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H26F12N2O/c1-16(14-22(3,24(28,29)30)25(31,32)33)40-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)41-17(2)15-23(42,26(34,35)36)27(37,38)39/h4-11,42H,12-15H2,1-3H3/b40-16+,41-17+
InChIKeyVPJTUWQYWGJJNH-TWTQSXFZSA-N
MW622.49 g/mol
LogP9.42
Rot. Bonds9

About 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol

1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol (PubChem CID 89293144) has the molecular formula C27H26F12N2O and a molecular weight of 622.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol
PubChem CID89293144
Molecular FormulaC27H26F12N2O
Molecular Weight622.49 g/mol
Exact Mass622.19
IUPAC Name1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol
SMILESC/C(CC(C)(C(F)(F)F)C(F)(F)F)=N\c1ccccc1CCc1ccccc1/N=C(\C)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H26F12N2O/c1-16(14-22(3,24(28,29)30)25(31,32)33)40-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)41-17(2)15-23(42,26(34,35)36)27(37,38)39/h4-11,42H,12-15H2,1-3H3/b40-16+,41-17+
InChIKeyVPJTUWQYWGJJNH-TWTQSXFZSA-N
XLogP9.42
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.49
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol with MolForge

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Related Compounds

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N-(2-butylphenyl)butan-2-imine
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(4E)-1,1,1-trifluoro-4-hydroxyimino-5-phenyl-2-(trifluoromethyl)pentan-2-ol
CID 5383436
N-(2-ethylphenyl)-2,2,2-trifluoroethanimidoyl iodide
CID 14930845
N'-(2-propylphenyl)propanimidamide
CID 63177634
1-(1,1-difluoroethoxy)-2-ethylbenzene
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cobalt;N-(2-ethylphenyl)-1-[6-[N-(2-ethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dihydrobromide
CID 175255082
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(2-propylphenyl)nonan-2-ol
CID 162347467
N-[2-(bromomethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
CID 53437556
4-tert-butyl-N'-(2-ethylphenyl)benzenecarboximidamide
CID 121403211
2-(2-ethylphenyl)-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-2-ol
CID 156763097
3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid
CID 91325310

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol (CID 89293144) is 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol is C/C(CC(C)(C(F)(F)F)C(F)(F)F)=N\c1ccccc1CCc1ccccc1/N=C(\C)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol?
The InChIKey is VPJTUWQYWGJJNH-TWTQSXFZSA-N. The full InChI is InChI=1S/C27H26F12N2O/c1-16(14-22(3,24(28,29)30)25(31,32)33)40-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)41-17(2)15-23(42,26(34,35)36)27(37,38)39/h4-11,42H,12-15H2,1-3H3/b40-16+,41-17+.
What are the key properties of 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol?
1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol has a molecular weight of 622.49 g/mol, XLogP of 9.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(trifluoromethyl)-4-[2-[2-[2-[[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentan-2-ylidene]amino]phenyl]ethyl]phenyl]iminopentan-2-ol is sourced from PubChem (CID 89293144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).