1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol

C14H21ClFN3O — CID 66078443

IUPAC1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(c2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C14H21ClFN3O/c1-14(2,20)9-18-3-5-19(6-4-18)13-8-11(16)10(15)7-12(13)17/h7-8,20H,3-6,9,17H2,1-2H3
InChIKeyHWZTVEZFKYDFCL-UHFFFAOYSA-N
MW301.79 g/mol
LogP1.95
Rot. Bonds3

About 1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol

1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 66078443) has the molecular formula C14H21ClFN3O and a molecular weight of 301.79 g/mol. Its IUPAC name is 1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID66078443
Molecular FormulaC14H21ClFN3O
Molecular Weight301.79 g/mol
Exact Mass301.14
IUPAC Name1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(c2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C14H21ClFN3O/c1-14(2,20)9-18-3-5-19(6-4-18)13-8-11(16)10(15)7-12(13)17/h7-8,20H,3-6,9,17H2,1-2H3
InChIKeyHWZTVEZFKYDFCL-UHFFFAOYSA-N
XLogP1.95
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol (CID 66078443) is 1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol is CC(C)(O)CN1CCN(c2cc(F)c(Cl)cc2N)CC1.
What is the InChIKey of 1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is HWZTVEZFKYDFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3O/c1-14(2,20)9-18-3-5-19(6-4-18)13-8-11(16)10(15)7-12(13)17/h7-8,20H,3-6,9,17H2,1-2H3.
What are the key properties of 1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol?
1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 301.79 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-4-chloro-5-fluorophenyl)piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 66078443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).