4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline

C13H18ClF2N — CID 63539620

IUPAC4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
SMILESCC(C)C(C)N(C)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C13H18ClF2N/c1-8(2)9(3)17(4)13-11(15)5-10(7-14)6-12(13)16/h5-6,8-9H,7H2,1-4H3
InChIKeyQARYAUWTQJCDIB-UHFFFAOYSA-N
MW261.74 g/mol
LogP4.18
Rot. Bonds4

About 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline

4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline (PubChem CID 63539620) 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-(3-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
PubChem CID63539620
Molecular FormulaC13H18ClF2N
Molecular Weight261.74 g/mol
Exact Mass261.11
IUPAC Name4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
SMILESCC(C)C(C)N(C)c1c(F)cc(CCl)cc1F
InChIInChI=1S/C13H18ClF2N/c1-8(2)9(3)17(4)13-11(15)5-10(7-14)6-12(13)16/h5-6,8-9H,7H2,1-4H3
InChIKeyQARYAUWTQJCDIB-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 63551898
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-2,6-difluoro-N-methylaniline
CID 63565693
[3,5-difluoro-4-[methyl(propan-2-yl)amino]phenyl]methanol
CID 63077921
N'-[4-(chloromethyl)-2,6-difluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63699002
N-[4-(chloromethyl)-2,6-difluorophenyl]-N-methylcycloheptanamine
CID 63540066
4-(chloromethyl)-2,6-difluoro-N,N-dipropylaniline
CID 63539614
4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 63967286
4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline
CID 63565676
3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile
CID 63077767
[3,5-difluoro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]methanol
CID 112661796
4-(chloromethyl)-N-ethyl-2,6-difluoro-N-propylaniline
CID 63077412
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-(3-methylbutan-2-yl)aniline?
The IUPAC name of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline (CID 63539620) is 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline.
What is the SMILES notation for 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline?
The canonical SMILES for 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline is CC(C)C(C)N(C)c1c(F)cc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline?
The InChIKey is QARYAUWTQJCDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N/c1-8(2)9(3)17(4)13-11(15)5-10(7-14)6-12(13)16/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline?
4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline has a molecular weight of 261.74 g/mol, XLogP of 4.18, 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-(3-methylbutan-2-yl)aniline is sourced from PubChem (CID 63539620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).