[4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine

C12H15ClFNO — CID 83825077

IUPAC[4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine
SMILESNCC1(c2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C12H15ClFNO/c13-10-7-9(1-2-11(10)14)12(8-15)3-5-16-6-4-12/h1-2,7H,3-6,8,15H2
InChIKeyXSEDLYQTQCYFLH-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.49
Rot. Bonds2

About [4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine

[4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine (PubChem CID 83825077) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine
PubChem CID83825077
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name[4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine
SMILESNCC1(c2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C12H15ClFNO/c13-10-7-9(1-2-11(10)14)12(8-15)3-5-16-6-4-12/h1-2,7H,3-6,8,15H2
InChIKeyXSEDLYQTQCYFLH-UHFFFAOYSA-N
XLogP2.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine (CID 83825077) is [4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine is NCC1(c2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine?
The InChIKey is XSEDLYQTQCYFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c13-10-7-9(1-2-11(10)14)12(8-15)3-5-16-6-4-12/h1-2,7H,3-6,8,15H2.
What are the key properties of [4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine?
[4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine has a molecular weight of 243.71 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)oxan-4-yl]methanamine is sourced from PubChem (CID 83825077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).