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

C16H17ClFN — CID 63540677

IUPAC2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
SMILESCc1cccc(CN(C)c2ccc(F)cc2CCl)c1
InChIInChI=1S/C16H17ClFN/c1-12-4-3-5-13(8-12)11-19(2)16-7-6-15(18)9-14(16)10-17/h3-9H,10-11H2,1-2H3
InChIKeyYLUMRKVJISQSTO-UHFFFAOYSA-N
MW277.77 g/mol
LogP4.51
Rot. Bonds4

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

2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline (PubChem CID 63540677) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
PubChem CID63540677
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC Name2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
SMILESCc1cccc(CN(C)c2ccc(F)cc2CCl)c1
InChIInChI=1S/C16H17ClFN/c1-12-4-3-5-13(8-12)11-19(2)16-7-6-15(18)9-14(16)10-17/h3-9H,10-11H2,1-2H3
InChIKeyYLUMRKVJISQSTO-UHFFFAOYSA-N
XLogP4.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 63540837
2-(chloromethyl)-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)aniline
CID 43563584
(1S)-1-[5-fluoro-2-[methyl-[(3-methylphenyl)methyl]amino]phenyl]ethanol
CID 78939923
2-(aminomethyl)-4-fluoro-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 43313878
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
CID 28964494
3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 106530340
2-(chloromethyl)-4-fluoro-N-methyl-N-propylaniline
CID 43313548
[2-[(3-bromophenyl)methyl-methylamino]-5-fluorophenyl]methanol
CID 61416355
N-methyl-2-(methylaminomethyl)-N-[(3-methylphenyl)methyl]aniline
CID 61411671
N-benzyl-4-fluoro-N-methyl-2-(methylaminomethyl)aniline
CID 43313736
1-[3-fluoro-4-[methyl-[(3-methylphenyl)methyl]amino]phenyl]ethanone
CID 61414179
2-(aminomethyl)-N-[(4-chlorophenyl)methyl]-4-fluoro-N-methylaniline
CID 61414753

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The IUPAC name of 2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline (CID 63540677) is 2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline is Cc1cccc(CN(C)c2ccc(F)cc2CCl)c1.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The InChIKey is YLUMRKVJISQSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN/c1-12-4-3-5-13(8-12)11-19(2)16-7-6-15(18)9-14(16)10-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline?
2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline has a molecular weight of 277.77 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline is sourced from PubChem (CID 63540677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).