(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol

C10H12Cl3NO — CID 131850472

IUPAC(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol
SMILESO[C@@H](CNCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO/c11-10(12,13)9(15)7-14-6-8-4-2-1-3-5-8/h1-5,9,14-15H,6-7H2/t9-/m0/s1
InChIKeyTVFZIABLNGLJIN-VIFPVBQESA-N
MW268.57 g/mol
LogP2.51
Rot. Bonds4

About (2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol

(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol (PubChem CID 131850472) has the molecular formula C10H12Cl3NO and a molecular weight of 268.57 g/mol. Its IUPAC name is (2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol
PubChem CID131850472
Molecular FormulaC10H12Cl3NO
Molecular Weight268.57 g/mol
Exact Mass267.00
IUPAC Name(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol
SMILESO[C@@H](CNCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO/c11-10(12,13)9(15)7-14-6-8-4-2-1-3-5-8/h1-5,9,14-15H,6-7H2/t9-/m0/s1
InChIKeyTVFZIABLNGLJIN-VIFPVBQESA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.57
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 139702369
4-amino-1-(benzylamino)butan-2-ol
CID 112511959
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
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N-benzyl-3-chloro-2-methylpropan-1-amine
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CID 57428240

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol?
The IUPAC name of (2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol (CID 131850472) is (2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol.
What is the SMILES notation for (2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol?
The canonical SMILES for (2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol is O[C@@H](CNCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of (2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol?
The InChIKey is TVFZIABLNGLJIN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12Cl3NO/c11-10(12,13)9(15)7-14-6-8-4-2-1-3-5-8/h1-5,9,14-15H,6-7H2/t9-/m0/s1.
What are the key properties of (2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol?
(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol has a molecular weight of 268.57 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol is sourced from PubChem (CID 131850472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).