4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol

C13H19ClFNO — CID 66091208

IUPAC4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol
SMILESCC(C)(N)C(C)(CCO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-12(2,16)13(3,6-7-17)9-4-5-11(15)10(14)8-9/h4-5,8,17H,6-7,16H2,1-3H3
InChIKeyQJHNAAZRKXZUQE-UHFFFAOYSA-N
MW259.75 g/mol
LogP2.86
Rot. Bonds4

About 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol

4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol (PubChem CID 66091208) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol
PubChem CID66091208
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol
SMILESCC(C)(N)C(C)(CCO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-12(2,16)13(3,6-7-17)9-4-5-11(15)10(14)8-9/h4-5,8,17H,6-7,16H2,1-3H3
InChIKeyQJHNAAZRKXZUQE-UHFFFAOYSA-N
XLogP2.86
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol?
The IUPAC name of 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol (CID 66091208) is 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol.
What is the SMILES notation for 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol?
The canonical SMILES for 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol is CC(C)(N)C(C)(CCO)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol?
The InChIKey is QJHNAAZRKXZUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-12(2,16)13(3,6-7-17)9-4-5-11(15)10(14)8-9/h4-5,8,17H,6-7,16H2,1-3H3.
What are the key properties of 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol?
4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol has a molecular weight of 259.75 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentan-1-ol is sourced from PubChem (CID 66091208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).