3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol

C17H18F3NO — CID 24886302

IUPAC3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol
SMILESCc1ccc(N(Cc2ccccc2)CC(O)C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO/c1-13-7-9-15(10-8-13)21(12-16(22)17(18,19)20)11-14-5-3-2-4-6-14/h2-10,16,22H,11-12H2,1H3
InChIKeyLUDGPCXGEMNUTA-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.92
Rot. Bonds5

About 3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol

3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol (PubChem CID 24886302) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol
PubChem CID24886302
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol
SMILESCc1ccc(N(Cc2ccccc2)CC(O)C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO/c1-13-7-9-15(10-8-13)21(12-16(22)17(18,19)20)11-14-5-3-2-4-6-14/h2-10,16,22H,11-12H2,1H3
InChIKeyLUDGPCXGEMNUTA-UHFFFAOYSA-N
XLogP3.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol
CID 10805120
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-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol
CID 23506007
3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 24886306
4-methyl-N,N-bis[(4-methylphenyl)methyl]aniline
CID 70930364
1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 89357744
1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
CID 24886546
3-[3-benzyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 89311478
3-[3-(benzenesulfonyl)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 24888197
1,1,1-trifluoro-3-[3-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol
CID 10763332

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol (CID 24886302) is 3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol is Cc1ccc(N(Cc2ccccc2)CC(O)C(F)(F)F)cc1.
What is the InChIKey of 3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol?
The InChIKey is LUDGPCXGEMNUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-13-7-9-15(10-8-13)21(12-16(22)17(18,19)20)11-14-5-3-2-4-6-14/h2-10,16,22H,11-12H2,1H3.
What are the key properties of 3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol?
3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol has a molecular weight of 309.33 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzyl-4-methylanilino)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24886302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).