1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol

C15H21ClF3N3O — CID 168638004

IUPAC1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NCC(O)CCl)CC1
InChIInChI=1S/C15H21ClF3N3O/c1-21-4-6-22(7-5-21)14-3-2-11(15(17,18)19)8-13(14)20-10-12(23)9-16/h2-3,8,12,20,23H,4-7,9-10H2,1H3
InChIKeyACEKSQINRXPUHJ-UHFFFAOYSA-N
MW351.80 g/mol
LogP2.47
Rot. Bonds5

About 1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol

1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol (PubChem CID 168638004) has the molecular formula C15H21ClF3N3O and a molecular weight of 351.80 g/mol. Its IUPAC name is 1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
PubChem CID168638004
Molecular FormulaC15H21ClF3N3O
Molecular Weight351.80 g/mol
Exact Mass351.13
IUPAC Name1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NCC(O)CCl)CC1
InChIInChI=1S/C15H21ClF3N3O/c1-21-4-6-22(7-5-21)14-3-2-11(15(17,18)19)8-13(14)20-10-12(23)9-16/h2-3,8,12,20,23H,4-7,9-10H2,1H3
InChIKeyACEKSQINRXPUHJ-UHFFFAOYSA-N
XLogP2.47
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol (CID 168638004) is 1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol is CN1CCN(c2ccc(C(F)(F)F)cc2NCC(O)CCl)CC1.
What is the InChIKey of 1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol?
The InChIKey is ACEKSQINRXPUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF3N3O/c1-21-4-6-22(7-5-21)14-3-2-11(15(17,18)19)8-13(14)20-10-12(23)9-16/h2-3,8,12,20,23H,4-7,9-10H2,1H3.
What are the key properties of 1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol?
1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol has a molecular weight of 351.80 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol is sourced from PubChem (CID 168638004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).