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

C13H17ClFNO — CID 107897457

IUPAC[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine
SMILESNCC1(Cc2ccc(Cl)c(F)c2)CCOCC1
InChIInChI=1S/C13H17ClFNO/c14-11-2-1-10(7-12(11)15)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8-9,16H2
InChIKeyLCGIIRGADSJADZ-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.78
Rot. Bonds3

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

[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine (PubChem CID 107897457) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is [4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine
PubChem CID107897457
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine
SMILESNCC1(Cc2ccc(Cl)c(F)c2)CCOCC1
InChIInChI=1S/C13H17ClFNO/c14-11-2-1-10(7-12(11)15)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8-9,16H2
InChIKeyLCGIIRGADSJADZ-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine?
The IUPAC name of [4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine (CID 107897457) is [4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine is NCC1(Cc2ccc(Cl)c(F)c2)CCOCC1.
What is the InChIKey of [4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine?
The InChIKey is LCGIIRGADSJADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c14-11-2-1-10(7-12(11)15)8-13(9-16)3-5-17-6-4-13/h1-2,7H,3-6,8-9,16H2.
What are the key properties of [4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine?
[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine has a molecular weight of 257.74 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine is sourced from PubChem (CID 107897457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).