4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline

C10H11ClFNO2 — CID 14496302

IUPAC4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline
SMILESNc1cc(C2OCCCO2)c(Cl)cc1F
InChIInChI=1S/C10H11ClFNO2/c11-7-5-8(12)9(13)4-6(7)10-14-2-1-3-15-10/h4-5,10H,1-3,13H2
InChIKeyBZFBANBKWCOSIG-UHFFFAOYSA-N
MW231.65 g/mol
LogP2.50
Rot. Bonds1

About 4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline

4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline (PubChem CID 14496302) has the molecular formula C10H11ClFNO2 and a molecular weight of 231.65 g/mol. Its IUPAC name is 4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline.

Molecular Properties

Compound Name4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline
PubChem CID14496302
Molecular FormulaC10H11ClFNO2
Molecular Weight231.65 g/mol
Exact Mass231.05
IUPAC Name4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline
SMILESNc1cc(C2OCCCO2)c(Cl)cc1F
InChIInChI=1S/C10H11ClFNO2/c11-7-5-8(12)9(13)4-6(7)10-14-2-1-3-15-10/h4-5,10H,1-3,13H2
InChIKeyBZFBANBKWCOSIG-UHFFFAOYSA-N
XLogP2.50
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline?
The IUPAC name of 4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline (CID 14496302) is 4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline.
What is the SMILES notation for 4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline?
The canonical SMILES for 4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline is Nc1cc(C2OCCCO2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline?
The InChIKey is BZFBANBKWCOSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2/c11-7-5-8(12)9(13)4-6(7)10-14-2-1-3-15-10/h4-5,10H,1-3,13H2.
What are the key properties of 4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline?
4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline has a molecular weight of 231.65 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1,3-dioxan-2-yl)-2-fluoroaniline is sourced from PubChem (CID 14496302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).