4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline

C14H21ClFN — CID 63565676

IUPAC4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline
SMILESCC(N(C)c1ccc(CCl)cc1F)C(C)(C)C
InChIInChI=1S/C14H21ClFN/c1-10(14(2,3)4)17(5)13-7-6-11(9-15)8-12(13)16/h6-8,10H,9H2,1-5H3
InChIKeyIKQXTMABGSVMCZ-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.44
Rot. Bonds3

About 4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline

4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline (PubChem CID 63565676) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline
PubChem CID63565676
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline
SMILESCC(N(C)c1ccc(CCl)cc1F)C(C)(C)C
InChIInChI=1S/C14H21ClFN/c1-10(14(2,3)4)17(5)13-7-6-11(9-15)8-12(13)16/h6-8,10H,9H2,1-5H3
InChIKeyIKQXTMABGSVMCZ-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.44
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-fluoro-N,N-dimethylaniline;hydrochloride
CID 22072566
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-(trifluoromethyl)aniline
CID 107082138
2-fluoro-N-methyl-4-(2-methylpropyl)-N-propan-2-ylaniline
CID 155088151
2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline
CID 107082126
4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylaniline
CID 63009826
4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81143688
4-(chloromethyl)-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 63539620
4-(chloromethyl)-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethylaniline
CID 63567303
4-(chloromethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005281
4-(2-aminobutyl)-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81166458
N-(3,3-dimethylbutan-2-yl)-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 79186955
4-(chloromethyl)-2-fluoro-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 54944105

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline?
The IUPAC name of 4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline (CID 63565676) is 4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline.
What is the SMILES notation for 4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline?
The canonical SMILES for 4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline is CC(N(C)c1ccc(CCl)cc1F)C(C)(C)C.
What is the InChIKey of 4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline?
The InChIKey is IKQXTMABGSVMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-10(14(2,3)4)17(5)13-7-6-11(9-15)8-12(13)16/h6-8,10H,9H2,1-5H3.
What are the key properties of 4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline?
4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline has a molecular weight of 257.78 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-2-fluoro-N-methylaniline is sourced from PubChem (CID 63565676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).