3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline

C16H17ClFN — CID 106530340

IUPAC3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
SMILESCc1cccc(CN(C)c2cc(F)cc(CCl)c2)c1
InChIInChI=1S/C16H17ClFN/c1-12-4-3-5-13(6-12)11-19(2)16-8-14(10-17)7-15(18)9-16/h3-9H,10-11H2,1-2H3
InChIKeyKISOPVHWBJOBGC-UHFFFAOYSA-N
MW277.77 g/mol
LogP4.51
Rot. Bonds4

About 3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline

3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline (PubChem CID 106530340) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is 3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
PubChem CID106530340
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC Name3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
SMILESCc1cccc(CN(C)c2cc(F)cc(CCl)c2)c1
InChIInChI=1S/C16H17ClFN/c1-12-4-3-5-13(6-12)11-19(2)16-8-14(10-17)7-15(18)9-16/h3-9H,10-11H2,1-2H3
InChIKeyKISOPVHWBJOBGC-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

4-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 28946499
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089
2-(chloromethyl)-4-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 63540677
N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline
CID 106530373
2-(chloromethyl)-N-methyl-N-[(3-methylphenyl)methyl]pyridin-4-amine
CID 61411722
4-(bromomethyl)-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 107080889
3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline
CID 106530412
[3-fluoro-5-[methyl-[(2-methylphenyl)methyl]amino]phenyl]methanol
CID 106529738
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
3-N-benzyl-5-fluoro-3-N-methylbenzene-1,3-diamine
CID 60875163
5-chloro-6-(chloromethyl)-N-methyl-N-[(3-methylphenyl)methyl]pyridin-2-amine
CID 61411674
3-(aminomethyl)-5-fluoro-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 102814188

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The IUPAC name of 3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline (CID 106530340) is 3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline.
What is the SMILES notation for 3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The canonical SMILES for 3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline is Cc1cccc(CN(C)c2cc(F)cc(CCl)c2)c1.
What is the InChIKey of 3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline?
The InChIKey is KISOPVHWBJOBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN/c1-12-4-3-5-13(6-12)11-19(2)16-8-14(10-17)7-15(18)9-16/h3-9H,10-11H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline?
3-(chloromethyl)-5-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 3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline is sourced from PubChem (CID 106530340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).