(2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol

C16H23F3N2O — CID 44541164

IUPAC(2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol
SMILESO[C@@H](CN1CCCCC1)[C@@H](NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H23F3N2O/c17-16(18,19)15(20-11-13-7-3-1-4-8-13)14(22)12-21-9-5-2-6-10-21/h1,3-4,7-8,14-15,20,22H,2,5-6,9-12H2/t14-,15+/m0/s1
InChIKeyKGSDQIVQCDQDPE-LSDHHAIUSA-N
MW316.37 g/mol
LogP2.55
Rot. Bonds6

About (2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol

(2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol (PubChem CID 44541164) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is (2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol
PubChem CID44541164
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name(2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol
SMILESO[C@@H](CN1CCCCC1)[C@@H](NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H23F3N2O/c17-16(18,19)15(20-11-13-7-3-1-4-8-13)14(22)12-21-9-5-2-6-10-21/h1,3-4,7-8,14-15,20,22H,2,5-6,9-12H2/t14-,15+/m0/s1
InChIKeyKGSDQIVQCDQDPE-LSDHHAIUSA-N
XLogP2.55
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-benzyl-1-phenyl-2-piperidin-1-ylethanamine
CID 11254892
(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 10685271
(2R,3S)-3-(benzylamino)-1,1,1-trifluoro-3-phenylpropan-2-ol
CID 15364761
(3R)-3-amino-4-phenyl-1-pyrrolidin-1-ylbutan-2-ol
CID 143402490
4-phenyl-1-piperidin-1-ylbutan-2-ol
CID 57323966
(2R)-N-methyl-1-phenyl-3-piperidin-1-ylpropan-2-amine
CID 101204001
(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
CID 6681499
N-[[3-(difluoromethyl)phenyl]methyl]-1-piperidin-1-ylpropan-2-amine
CID 115526298
1-benzyl-3-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 51727871
(2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-nitro-1-phenylbutan-1-one
CID 132607818
(2S)-5-(azepan-1-yl)-2-(benzylamino)pent-3-yn-1-ol
CID 1392681
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol?
The IUPAC name of (2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol (CID 44541164) is (2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol.
What is the SMILES notation for (2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol?
The canonical SMILES for (2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol is O[C@@H](CN1CCCCC1)[C@@H](NCc1ccccc1)C(F)(F)F.
What is the InChIKey of (2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol?
The InChIKey is KGSDQIVQCDQDPE-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23F3N2O/c17-16(18,19)15(20-11-13-7-3-1-4-8-13)14(22)12-21-9-5-2-6-10-21/h1,3-4,7-8,14-15,20,22H,2,5-6,9-12H2/t14-,15+/m0/s1.
What are the key properties of (2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol?
(2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol has a molecular weight of 316.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol is sourced from PubChem (CID 44541164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).