(2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine

C17H17ClF3N — CID 10544224

IUPAC(2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine
SMILESFC(F)(F)[C@@H](CCl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H17ClF3N/c18-11-16(17(19,20)21)22(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
InChIKeyWJYLWXYOROSFRM-MRXNPFEDSA-N
MW327.78 g/mol
LogP4.86
Rot. Bonds6

About (2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine

(2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine (PubChem CID 10544224) has the molecular formula C17H17ClF3N and a molecular weight of 327.78 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine
PubChem CID10544224
Molecular FormulaC17H17ClF3N
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name(2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine
SMILESFC(F)(F)[C@@H](CCl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H17ClF3N/c18-11-16(17(19,20)21)22(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
InChIKeyWJYLWXYOROSFRM-MRXNPFEDSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine?
The IUPAC name of (2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine (CID 10544224) is (2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for (2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for (2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine is FC(F)(F)[C@@H](CCl)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine?
The InChIKey is WJYLWXYOROSFRM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17ClF3N/c18-11-16(17(19,20)21)22(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1.
What are the key properties of (2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine?
(2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine has a molecular weight of 327.78 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-3-chloro-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 10544224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).