4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol

C28H25F8NO2 — CID 156510825

IUPAC4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol
SMILES[H]/N=C(/Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC)CC(O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H25F8NO2/c1-14(2)22-12-23(26(39-3)13-24(22)30)21-5-4-17(27(31,32)33)6-15(21)9-20(37)11-25(38)16-7-18(28(34,35)36)10-19(29)8-16/h4-8,10,12-14,25,37-38H,9,11H2,1-3H3/b37-20-
InChIKeyHKMRTROXTBHOPU-CLHYIUPASA-N
MW559.50 g/mol
LogP8.49
Rot. Bonds8

About 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol

4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol (PubChem CID 156510825) has the molecular formula C28H25F8NO2 and a molecular weight of 559.50 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol.

Molecular Properties

Compound Name4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol
PubChem CID156510825
Molecular FormulaC28H25F8NO2
Molecular Weight559.50 g/mol
Exact Mass559.18
IUPAC Name4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol
SMILES[H]/N=C(/Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC)CC(O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H25F8NO2/c1-14(2)22-12-23(26(39-3)13-24(22)30)21-5-4-17(27(31,32)33)6-15(21)9-20(37)11-25(38)16-7-18(28(34,35)36)10-19(29)8-16/h4-8,10,12-14,25,37-38H,9,11H2,1-3H3/b37-20-
InChIKeyHKMRTROXTBHOPU-CLHYIUPASA-N
XLogP8.49
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol?
The IUPAC name of 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol (CID 156510825) is 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol.
What is the SMILES notation for 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol?
The canonical SMILES for 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol is [H]/N=C(/Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC)CC(O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol?
The InChIKey is HKMRTROXTBHOPU-CLHYIUPASA-N. The full InChI is InChI=1S/C28H25F8NO2/c1-14(2)22-12-23(26(39-3)13-24(22)30)21-5-4-17(27(31,32)33)6-15(21)9-20(37)11-25(38)16-7-18(28(34,35)36)10-19(29)8-16/h4-8,10,12-14,25,37-38H,9,11H2,1-3H3/b37-20-.
What are the key properties of 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol?
4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol has a molecular weight of 559.50 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-iminobutan-1-ol is sourced from PubChem (CID 156510825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).