3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol

C25H24F3NO2 — CID 10928074

IUPAC3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(Cc1cccc(C2CC2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C25H24F3NO2/c26-25(27,28)24(30)17-29(16-18-6-4-7-20(14-18)19-12-13-19)21-8-5-11-23(15-21)31-22-9-2-1-3-10-22/h1-11,14-15,19,24,30H,12-13,16-17H2
InChIKeyKIBKXORMJPVXKP-UHFFFAOYSA-N
MW427.47 g/mol
LogP6.29
Rot. Bonds8

About 3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol

3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10928074) has the molecular formula C25H24F3NO2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol
PubChem CID10928074
Molecular FormulaC25H24F3NO2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(Cc1cccc(C2CC2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C25H24F3NO2/c26-25(27,28)24(30)17-29(16-18-6-4-7-20(14-18)19-12-13-19)21-8-5-11-23(15-21)31-22-9-2-1-3-10-22/h1-11,14-15,19,24,30H,12-13,16-17H2
InChIKeyKIBKXORMJPVXKP-UHFFFAOYSA-N
XLogP6.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol (CID 10928074) is 3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol is OC(CN(Cc1cccc(C2CC2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KIBKXORMJPVXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO2/c26-25(27,28)24(30)17-29(16-18-6-4-7-20(14-18)19-12-13-19)21-8-5-11-23(15-21)31-22-9-2-1-3-10-22/h1-11,14-15,19,24,30H,12-13,16-17H2.
What are the key properties of 3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol?
3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 427.47 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-cyclopropylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10928074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).