(2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol

C19H22F3NO2S — CID 102439597

IUPAC(2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol
SMILESCc1ccc(S(=O)[C@@H](C)[C@@](O)(CNCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO2S/c1-14-8-10-17(11-9-14)26(25)15(2)18(24,19(20,21)22)13-23-12-16-6-4-3-5-7-16/h3-11,15,23-24H,12-13H2,1-2H3/t15-,18-,26?/m0/s1
InChIKeyKWHICQNDQVDMMC-LTTQCVDHSA-N
MW385.45 g/mol
LogP3.57
Rot. Bonds7

About (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol

(2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol (PubChem CID 102439597) has the molecular formula C19H22F3NO2S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol
PubChem CID102439597
Molecular FormulaC19H22F3NO2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC Name(2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol
SMILESCc1ccc(S(=O)[C@@H](C)[C@@](O)(CNCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C19H22F3NO2S/c1-14-8-10-17(11-9-14)26(25)15(2)18(24,19(20,21)22)13-23-12-16-6-4-3-5-7-16/h3-11,15,23-24H,12-13H2,1-2H3/t15-,18-,26?/m0/s1
InChIKeyKWHICQNDQVDMMC-LTTQCVDHSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol with MolForge

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Related Compounds

3-(benzylamino)-2-[(benzylamino)methyl]-1,1,1-trifluoropropan-2-ol
CID 24809784
1-(1-chloro-2-phenylethyl)sulfinyl-4-methylbenzene
CID 10923906
(1S)-1-(4-fluorophenyl)-2-[(4-methylphenyl)methylamino]-1-phenylethanol
CID 7036964
2,2-difluoro-2-phenyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 116788992
(R)-4-methyl-N-[(2S,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-yl]benzenesulfinamide
CID 11247321
(2S)-2-hydroxy-2-[(1R)-1-(4-methylphenyl)sulfinylethyl]pentanamide
CID 102330116
2-chloro-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine
CID 23656680
methyl (2S)-2-benzyl-3,3,3-trifluoro-2-[[(S)-(4-methylphenyl)sulfinyl]amino]propanoate
CID 10916012
1-(benzylamino)-2-methylbut-3-en-2-ol
CID 11263990
benzyl (2S,3S)-2-fluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(trifluoromethyl)pentanoate
CID 11385270
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
(2S)-1-(benzylamino)propan-2-ol
CID 964914

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol?
The IUPAC name of (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol (CID 102439597) is (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol.
What is the SMILES notation for (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol?
The canonical SMILES for (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol is Cc1ccc(S(=O)[C@@H](C)[C@@](O)(CNCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol?
The InChIKey is KWHICQNDQVDMMC-LTTQCVDHSA-N. The full InChI is InChI=1S/C19H22F3NO2S/c1-14-8-10-17(11-9-14)26(25)15(2)18(24,19(20,21)22)13-23-12-16-6-4-3-5-7-16/h3-11,15,23-24H,12-13H2,1-2H3/t15-,18-,26?/m0/s1.
What are the key properties of (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol?
(2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol has a molecular weight of 385.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(benzylamino)methyl]-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylbutan-2-ol is sourced from PubChem (CID 102439597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).