1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol

C28H25F8NO2 — CID 10120345

IUPAC1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol
SMILESOC(CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C1CC1
InChIInChI=1S/C28H25F8NO2/c29-26(30,28(34,35)36)21-6-1-4-18(12-21)15-37(16-25(38)20-10-11-20)23-8-3-9-24(14-23)39-17-19-5-2-7-22(13-19)27(31,32)33/h1-9,12-14,20,25,38H,10-11,15-17H2
InChIKeyGTCJMFSQSQBGHR-UHFFFAOYSA-N
MW559.50 g/mol
LogP7.72
Rot. Bonds10

About 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol

1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol (PubChem CID 10120345) has the molecular formula C28H25F8NO2 and a molecular weight of 559.50 g/mol. Its IUPAC name is 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol
PubChem CID10120345
Molecular FormulaC28H25F8NO2
Molecular Weight559.50 g/mol
Exact Mass559.18
IUPAC Name1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol
SMILESOC(CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C1CC1
InChIInChI=1S/C28H25F8NO2/c29-26(30,28(34,35)36)21-6-1-4-18(12-21)15-37(16-25(38)20-10-11-20)23-8-3-9-24(14-23)39-17-19-5-2-7-22(13-19)27(31,32)33/h1-9,12-14,20,25,38H,10-11,15-17H2
InChIKeyGTCJMFSQSQBGHR-UHFFFAOYSA-N
XLogP7.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol?
The IUPAC name of 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol (CID 10120345) is 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol.
What is the SMILES notation for 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol?
The canonical SMILES for 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol is OC(CN(Cc1cccc(C(F)(F)C(F)(F)F)c1)c1cccc(OCc2cccc(C(F)(F)F)c2)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol?
The InChIKey is GTCJMFSQSQBGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F8NO2/c29-26(30,28(34,35)36)21-6-1-4-18(12-21)15-37(16-25(38)20-10-11-20)23-8-3-9-24(14-23)39-17-19-5-2-7-22(13-19)27(31,32)33/h1-9,12-14,20,25,38H,10-11,15-17H2.
What are the key properties of 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol?
1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol has a molecular weight of 559.50 g/mol, XLogP of 7.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]ethanol is sourced from PubChem (CID 10120345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).