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

C29H26F3NO2 — CID 23506007

IUPAC3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(Cc1cccc(Cc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C29H26F3NO2/c30-29(31,32)28(34)21-33(25-13-8-16-27(19-25)35-26-14-5-2-6-15-26)20-24-12-7-11-23(18-24)17-22-9-3-1-4-10-22/h1-16,18-19,28,34H,17,20-21H2
InChIKeyRZCBXMDFWNVPPK-UHFFFAOYSA-N
MW477.53 g/mol
LogP7.00
Rot. Bonds9

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

3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 23506007) has the molecular formula C29H26F3NO2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol
PubChem CID23506007
Molecular FormulaC29H26F3NO2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC Name3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(Cc1cccc(Cc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C29H26F3NO2/c30-29(31,32)28(34)21-33(25-13-8-16-27(19-25)35-26-14-5-2-6-15-26)20-24-12-7-11-23(18-24)17-22-9-3-1-4-10-22/h1-16,18-19,28,34H,17,20-21H2
InChIKeyRZCBXMDFWNVPPK-UHFFFAOYSA-N
XLogP7.00
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 89311478
4-[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]phenol
CID 10918359
3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10210412
1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 20614086
1,1,1-trifluoro-3-[3-[[3-(fluoromethyl)phenyl]methyl]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 59072126
1,1,1-trifluoro-3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 10304548
(2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol
CID 59040117
1,1,1-trifluoro-3-[3-(4-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 11092814
3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol
CID 10805120
(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol
CID 10231739
1,1,1-trifluoro-3-(N-(2-methoxy-2-phenylethyl)-3-phenoxyanilino)propan-2-ol
CID 70160838
1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol
CID 71192684

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol (CID 23506007) is 3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol is OC(CN(Cc1cccc(Cc2ccccc2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RZCBXMDFWNVPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO2/c30-29(31,32)28(34)21-33(25-13-8-16-27(19-25)35-26-14-5-2-6-15-26)20-24-12-7-11-23(18-24)17-22-9-3-1-4-10-22/h1-16,18-19,28,34H,17,20-21H2.
What are the key properties of 3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol?
3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 477.53 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 23506007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).