3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline

C11H13ClFNO2 — CID 104952400

IUPAC3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline
SMILESFc1cc(Cl)cc(NCC2CCOCO2)c1
InChIInChI=1S/C11H13ClFNO2/c12-8-3-9(13)5-10(4-8)14-6-11-1-2-15-7-16-11/h3-5,11,14H,1-2,6-7H2
InChIKeyJYTBJEXNHSRSQG-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.65
Rot. Bonds3

About 3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline

3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline (PubChem CID 104952400) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline
PubChem CID104952400
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline
SMILESFc1cc(Cl)cc(NCC2CCOCO2)c1
InChIInChI=1S/C11H13ClFNO2/c12-8-3-9(13)5-10(4-8)14-6-11-1-2-15-7-16-11/h3-5,11,14H,1-2,6-7H2
InChIKeyJYTBJEXNHSRSQG-UHFFFAOYSA-N
XLogP2.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline?
The IUPAC name of 3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline (CID 104952400) is 3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline.
What is the SMILES notation for 3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline?
The canonical SMILES for 3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline is Fc1cc(Cl)cc(NCC2CCOCO2)c1.
What is the InChIKey of 3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline?
The InChIKey is JYTBJEXNHSRSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c12-8-3-9(13)5-10(4-8)14-6-11-1-2-15-7-16-11/h3-5,11,14H,1-2,6-7H2.
What are the key properties of 3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline?
3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline has a molecular weight of 245.68 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline is sourced from PubChem (CID 104952400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).