2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline

C12H17ClFN — CID 43313549

IUPAC2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline
SMILESCC(C)CN(C)c1ccc(F)cc1CCl
InChIInChI=1S/C12H17ClFN/c1-9(2)8-15(3)12-5-4-11(14)6-10(12)7-13/h4-6,9H,7-8H2,1-3H3
InChIKeyVGXWBZMHLIIVJF-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.66
Rot. Bonds4

About 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline

2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline (PubChem CID 43313549) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline
PubChem CID43313549
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline
SMILESCC(C)CN(C)c1ccc(F)cc1CCl
InChIInChI=1S/C12H17ClFN/c1-9(2)8-15(3)12-5-4-11(14)6-10(12)7-13/h4-6,9H,7-8H2,1-3H3
InChIKeyVGXWBZMHLIIVJF-UHFFFAOYSA-N
XLogP3.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.66
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

N,N,2-Trimethylaniline
CID 11869
Benzenamine, N,N-diethyl-2-methyl-
CID 69075
Benzenamine, N,N-bis(2-chloroethyl)-3-methyl-
CID 95113
p-Toluidine, N,N-bis(2-chloroethyl)-
CID 100400
Benzenemethanaminium, N,N-dimethyl-N-phenyl-, chloride (1:1)
CID 76668
Piperazine, 1-(3-chloropropyl)-4-(3-(trifluoromethyl)phenyl)-
CID 3060362
Benzenamine, N-(2-chloroethyl)-N-ethyl-3-methyl-
CID 89754
o-Toluidine, N,N-bis(2-chloroethyl)-
CID 95111
Benzeneamine, 4-butyl-N,N-bis(2-chloroethyl)-
CID 152624
4-methyl-N,N-bis(2-methylpropyl)aniline
CID 44435946
N-(2-Methylphenyl)piperidine
CID 138967
N,N-dimethyl-2-(trifluoromethyl)aniline
CID 2774262

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline?
The IUPAC name of 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline (CID 43313549) is 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline is CC(C)CN(C)c1ccc(F)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline?
The InChIKey is VGXWBZMHLIIVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-9(2)8-15(3)12-5-4-11(14)6-10(12)7-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline?
2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline has a molecular weight of 229.73 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylpropyl)aniline is sourced from PubChem (CID 43313549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).