4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline

C15H15ClFNO — CID 104794881

IUPAC4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CNc2ccc(CCl)cc2)c1F
InChIInChI=1S/C15H15ClFNO/c1-19-14-4-2-3-12(15(14)17)10-18-13-7-5-11(9-16)6-8-13/h2-8,18H,9-10H2,1H3
InChIKeyIXTABSOOLCLICY-UHFFFAOYSA-N
MW279.74 g/mol
LogP4.19
Rot. Bonds5

About 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline

4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline (PubChem CID 104794881) has the molecular formula C15H15ClFNO and a molecular weight of 279.74 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
PubChem CID104794881
Molecular FormulaC15H15ClFNO
Molecular Weight279.74 g/mol
Exact Mass279.08
IUPAC Name4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CNc2ccc(CCl)cc2)c1F
InChIInChI=1S/C15H15ClFNO/c1-19-14-4-2-3-12(15(14)17)10-18-13-7-5-11(9-16)6-8-13/h2-8,18H,9-10H2,1H3
InChIKeyIXTABSOOLCLICY-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline 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-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylaniline
CID 104791450
3,4-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791484
4-chloro-3-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791660
3,5-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791512
4-[(2-fluoro-3-methoxyphenyl)methylamino]benzamide
CID 104791467
4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylaniline
CID 104791781
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
2,6-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791540
2,6-dichloro-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104792036
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 104791514
4-chloro-2-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791665
4-fluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]aniline
CID 82131275

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline?
The IUPAC name of 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline (CID 104794881) is 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline?
The canonical SMILES for 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline is COc1cccc(CNc2ccc(CCl)cc2)c1F.
What is the InChIKey of 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline?
The InChIKey is IXTABSOOLCLICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO/c1-19-14-4-2-3-12(15(14)17)10-18-13-7-5-11(9-16)6-8-13/h2-8,18H,9-10H2,1H3.
What are the key properties of 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline?
4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline has a molecular weight of 279.74 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 104794881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).