N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine

C14H19ClFNO — CID 113362834

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESFc1ccc(CNCCC2CCCCO2)c(Cl)c1
InChIInChI=1S/C14H19ClFNO/c15-14-9-12(16)5-4-11(14)10-17-7-6-13-3-1-2-8-18-13/h4-5,9,13,17H,1-3,6-8,10H2
InChIKeyAGJVZJTXZVINGY-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.53
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine

N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine (PubChem CID 113362834) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
PubChem CID113362834
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESFc1ccc(CNCCC2CCCCO2)c(Cl)c1
InChIInChI=1S/C14H19ClFNO/c15-14-9-12(16)5-4-11(14)10-17-7-6-13-3-1-2-8-18-13/h4-5,9,13,17H,1-3,6-8,10H2
InChIKeyAGJVZJTXZVINGY-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992756
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929
N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115652022
4-fluoro-2-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 103948092
N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362843
1-(2-chloro-4-fluorophenyl)-3-(oxan-2-yl)propan-2-one
CID 113391239
[1-(2-chloro-4-fluorophenyl)-3-(oxan-2-yl)propan-2-yl]hydrazine
CID 105267279
N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 114135964
N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine (CID 113362834) is N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine is Fc1ccc(CNCCC2CCCCO2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The InChIKey is AGJVZJTXZVINGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c15-14-9-12(16)5-4-11(14)10-17-7-6-13-3-1-2-8-18-13/h4-5,9,13,17H,1-3,6-8,10H2.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine has a molecular weight of 271.76 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 113362834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).