4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline

C13H18ClF2N — CID 63967286

IUPAC4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
SMILESCCC(C)(C)N(C)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C13H18ClF2N/c1-5-13(2,3)17(4)12-10(15)6-9(8-14)7-11(12)16/h6-7H,5,8H2,1-4H3
InChIKeyBLILQPNCXOFZFG-UHFFFAOYSA-N
MW261.74 g/mol
LogP4.33
Rot. Bonds4

About 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline

4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline (PubChem CID 63967286) has the molecular formula C13H18ClF2N and a molecular weight of 261.74 g/mol. Its IUPAC name is 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
PubChem CID63967286
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC Name4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
SMILESCCC(C)(C)N(C)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C13H18ClF2N/c1-5-13(2,3)17(4)12-10(15)6-9(8-14)7-11(12)16/h6-7H,5,8H2,1-4H3
InChIKeyBLILQPNCXOFZFG-UHFFFAOYSA-N
XLogP4.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)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

3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 106530471
5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 105118375
N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63699002
4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline
CID 63539614
4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 63539620
4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline
CID 63077412
4-(chloromethyl)-N-(cyclopentylmethyl)-2,6-difluoro-N-methylaniline
CID 63632826
N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine
CID 63540066
4-(chloromethyl)-2,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79319880
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 63964432
4-(chloromethyl)-N-cyclohexyl-N-ethyl-2,6-difluoroaniline
CID 63540811
4-(chloromethyl)-2,6-difluoro-N-(4-methoxyphenyl)-N-methylaniline
CID 63567819

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline?
The IUPAC name of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline (CID 63967286) is 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline.
What is the SMILES notation for 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline?
The canonical SMILES for 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline is CCC(C)(C)N(C)c1c(F)cc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline?
The InChIKey is BLILQPNCXOFZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-5-13(2,3)17(4)12-10(15)6-9(8-14)7-11(12)16/h6-7H,5,8H2,1-4H3.
What are the key properties of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline?
4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline has a molecular weight of 261.74 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline is sourced from PubChem (CID 63967286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).