5-(3-aminopropyl)-3-chloro-2-fluorophenol

C9H11ClFNO — CID 84777602

IUPAC5-(3-aminopropyl)-3-chloro-2-fluorophenol
SMILESNCCCc1cc(O)c(F)c(Cl)c1
InChIInChI=1S/C9H11ClFNO/c10-7-4-6(2-1-3-12)5-8(13)9(7)11/h4-5,13H,1-3,12H2
InChIKeyMABBLEJKRYTZRJ-UHFFFAOYSA-N
MW203.64 g/mol
LogP2.08
Rot. Bonds3

About 5-(3-aminopropyl)-3-chloro-2-fluorophenol

5-(3-aminopropyl)-3-chloro-2-fluorophenol (PubChem CID 84777602) has the molecular formula C9H11ClFNO and a molecular weight of 203.64 g/mol. Its IUPAC name is 5-(3-aminopropyl)-3-chloro-2-fluorophenol.

Molecular Properties

Compound Name5-(3-aminopropyl)-3-chloro-2-fluorophenol
PubChem CID84777602
Molecular FormulaC9H11ClFNO
Molecular Weight203.64 g/mol
Exact Mass203.05
IUPAC Name5-(3-aminopropyl)-3-chloro-2-fluorophenol
SMILESNCCCc1cc(O)c(F)c(Cl)c1
InChIInChI=1S/C9H11ClFNO/c10-7-4-6(2-1-3-12)5-8(13)9(7)11/h4-5,13H,1-3,12H2
InChIKeyMABBLEJKRYTZRJ-UHFFFAOYSA-N
XLogP2.08
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.64
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-3-chloro-2-fluorophenol?
The IUPAC name of 5-(3-aminopropyl)-3-chloro-2-fluorophenol (CID 84777602) is 5-(3-aminopropyl)-3-chloro-2-fluorophenol.
What is the SMILES notation for 5-(3-aminopropyl)-3-chloro-2-fluorophenol?
The canonical SMILES for 5-(3-aminopropyl)-3-chloro-2-fluorophenol is NCCCc1cc(O)c(F)c(Cl)c1.
What is the InChIKey of 5-(3-aminopropyl)-3-chloro-2-fluorophenol?
The InChIKey is MABBLEJKRYTZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNO/c10-7-4-6(2-1-3-12)5-8(13)9(7)11/h4-5,13H,1-3,12H2.
What are the key properties of 5-(3-aminopropyl)-3-chloro-2-fluorophenol?
5-(3-aminopropyl)-3-chloro-2-fluorophenol has a molecular weight of 203.64 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-3-chloro-2-fluorophenol is sourced from PubChem (CID 84777602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).