4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline

C12H17ClFNO — CID 63009826

IUPAC4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline
SMILESCOCCCN(C)c1ccc(CCl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-15(6-3-7-16-2)12-5-4-10(9-13)8-11(12)14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyGPDNGDHFIFNRFR-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.04
Rot. Bonds6

About 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline

4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline (PubChem CID 63009826) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline
PubChem CID63009826
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline
SMILESCOCCCN(C)c1ccc(CCl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-15(6-3-7-16-2)12-5-4-10(9-13)8-11(12)14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyGPDNGDHFIFNRFR-UHFFFAOYSA-N
XLogP3.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline 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-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline?
The IUPAC name of 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline (CID 63009826) is 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline is COCCCN(C)c1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline?
The InChIKey is GPDNGDHFIFNRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-15(6-3-7-16-2)12-5-4-10(9-13)8-11(12)14/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline?
4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline has a molecular weight of 245.72 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline is sourced from PubChem (CID 63009826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).