(3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

C16H22Cl2F4N2O — CID 171180437

About (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171180437) has the molecular formula C16H22Cl2F4N2O and a molecular weight of 405.26 g/mol. Its IUPAC name is (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
• PubChem CID: 171180437
• Molecular Formula: C16H22Cl2F4N2O
• Molecular Weight: 405.26 g/mol
• Exact Mass: 404.10
• IUPAC Name: (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
• SMILES: CC(C)(CO)[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1.Cl
• InChI: InChI=1S/C16H21ClF4N2O.ClH/c1-15(2,9-24)14(23-7-5-22-6-8-23)12-10(16(19,20)21)3-4-11(17)13(12)18;/h3-4,14,22,24H,5-9H2,1-2H3;1H/t14-;/m1./s1
• InChIKey: VAVVBAPVCLAANK-PFEQFJNWSA-N
• XLogP: 3.88
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.26
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?

The IUPAC name of (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171180437) is (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride.

What is the SMILES notation for (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?

The canonical SMILES for (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is CC(C)(CO)[C@@H](c1c(C(F)(F)F)ccc(Cl)c1F)N1CCNCC1.Cl.

What is the InChIKey of (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?

The InChIKey is VAVVBAPVCLAANK-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H21ClF4N2O.ClH/c1-15(2,9-24)14(23-7-5-22-6-8-23)12-10(16(19,20)21)3-4-11(17)13(12)18;/h3-4,14,22,24H,5-9H2,1-2H3;1H/t14-;/m1./s1.

What are the key properties of (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride?

(3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 405.26 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171180437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).