1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol

C12H17ClFN3O — CID 103553332

IUPAC1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2c(N)cc(N)c(Cl)c2F)CC1
InChIInChI=1S/C12H17ClFN3O/c1-12(18)2-4-17(5-3-12)11-8(16)6-7(15)9(13)10(11)14/h6,18H,2-5,15-16H2,1H3
InChIKeyBFDJPOFGLCZFEO-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.99
Rot. Bonds1

About 1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol

1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol (PubChem CID 103553332) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol
PubChem CID103553332
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(c2c(N)cc(N)c(Cl)c2F)CC1
InChIInChI=1S/C12H17ClFN3O/c1-12(18)2-4-17(5-3-12)11-8(16)6-7(15)9(13)10(11)14/h6,18H,2-5,15-16H2,1H3
InChIKeyBFDJPOFGLCZFEO-UHFFFAOYSA-N
XLogP1.99
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.99
H-Bond Donors ≤ 53
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-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol?
The IUPAC name of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol (CID 103553332) is 1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol?
The canonical SMILES for 1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol is CC1(O)CCN(c2c(N)cc(N)c(Cl)c2F)CC1.
What is the InChIKey of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol?
The InChIKey is BFDJPOFGLCZFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c1-12(18)2-4-17(5-3-12)11-8(16)6-7(15)9(13)10(11)14/h6,18H,2-5,15-16H2,1H3.
What are the key properties of 1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol?
1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol has a molecular weight of 273.74 g/mol, XLogP of 1.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-diamino-3-chloro-2-fluorophenyl)-4-methylpiperidin-4-ol is sourced from PubChem (CID 103553332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).