3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline

C13H19ClFN — CID 106530471

IUPAC3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
SMILESCCC(C)(C)N(C)c1cc(F)cc(CCl)c1
InChIInChI=1S/C13H19ClFN/c1-5-13(2,3)16(4)12-7-10(9-14)6-11(15)8-12/h6-8H,5,9H2,1-4H3
InChIKeyVJUCHHYAENVJQA-UHFFFAOYSA-N
MW243.75 g/mol
LogP4.19
Rot. Bonds4

About 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline

3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline (PubChem CID 106530471) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
PubChem CID106530471
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
SMILESCCC(C)(C)N(C)c1cc(F)cc(CCl)c1
InChIInChI=1S/C13H19ClFN/c1-5-13(2,3)16(4)12-7-10(9-14)6-11(15)8-12/h6-8H,5,9H2,1-4H3
InChIKeyVJUCHHYAENVJQA-UHFFFAOYSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 54.19
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)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 63967286
2-[3-(aminomethyl)-5-fluoro-N-methylanilino]-2-methylpropan-1-ol
CID 102814302
1-chloro-N-[(3,5-difluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 105409089
3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline
CID 106530412
3-(aminomethyl)-5-bromo-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 102814033
4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile
CID 106530433
5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 105118375
N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline
CID 106530373
3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 106530340
3-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 106530398
[3-[butan-2-yl(methyl)amino]-5-fluorophenyl]methanol
CID 106529697
3-(aminomethyl)-N-(2,2-dimethylpropyl)-5-fluoro-N-methylaniline
CID 102813810

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline?
The IUPAC name of 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline (CID 106530471) is 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline.
What is the SMILES notation for 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline?
The canonical SMILES for 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline is CCC(C)(C)N(C)c1cc(F)cc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline?
The InChIKey is VJUCHHYAENVJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-5-13(2,3)16(4)12-7-10(9-14)6-11(15)8-12/h6-8H,5,9H2,1-4H3.
What are the key properties of 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline?
3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline has a molecular weight of 243.75 g/mol, XLogP of 4.19, 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-(2-methylbutan-2-yl)aniline is sourced from PubChem (CID 106530471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).