3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol

C16H15F4NO — CID 10805120

IUPAC3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(Cc1ccccc1)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C16H15F4NO/c17-13-7-4-8-14(9-13)21(11-15(22)16(18,19)20)10-12-5-2-1-3-6-12/h1-9,15,22H,10-11H2
InChIKeyJIADVIXXPMXDSB-UHFFFAOYSA-N
MW313.29 g/mol
LogP3.76
Rot. Bonds5

About 3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol

3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol (PubChem CID 10805120) has the molecular formula C16H15F4NO and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol
PubChem CID10805120
Molecular FormulaC16H15F4NO
Molecular Weight313.29 g/mol
Exact Mass313.11
IUPAC Name3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(Cc1ccccc1)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C16H15F4NO/c17-13-7-4-8-14(9-13)21(11-15(22)16(18,19)20)10-12-5-2-1-3-6-12/h1-9,15,22H,10-11H2
InChIKeyJIADVIXXPMXDSB-UHFFFAOYSA-N
XLogP3.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-3-[3-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol
CID 10763332
3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 24886302
3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol
CID 23506007
3-[benzyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
CID 2765888
1,1,1-trifluoro-3-[3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
CID 24886784
(2R)-3-(dibenzylamino)-1,1,1-trifluoropropan-2-ol
CID 1488046
3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 89311478
3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 24886306
1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
CID 24886546
3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 24888197
3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10863893
3-[N-(cyclohexylmethyl)-3-[(3-fluorophenyl)methoxy]anilino]-1,1,1-trifluoropropan-2-ol
CID 67077455

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol (CID 10805120) is 3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol is OC(CN(Cc1ccccc1)c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of 3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol?
The InChIKey is JIADVIXXPMXDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4NO/c17-13-7-4-8-14(9-13)21(11-15(22)16(18,19)20)10-12-5-2-1-3-6-12/h1-9,15,22H,10-11H2.
What are the key properties of 3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol?
3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol has a molecular weight of 313.29 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10805120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).