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

C13H19ClFN — CID 43313554

IUPAC2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1ccc(F)cc1CCl
InChIInChI=1S/C13H19ClFN/c1-4-10(2)9-16(3)13-6-5-12(15)7-11(13)8-14/h5-7,10H,4,8-9H2,1-3H3
InChIKeyQEVQDAHOLKWHBB-UHFFFAOYSA-N
MW243.75 g/mol
LogP4.05
Rot. Bonds5

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

2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline (PubChem CID 43313554) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline
PubChem CID43313554
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1ccc(F)cc1CCl
InChIInChI=1S/C13H19ClFN/c1-4-10(2)9-16(3)13-6-5-12(15)7-11(13)8-14/h5-7,10H,4,8-9H2,1-3H3
InChIKeyQEVQDAHOLKWHBB-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 54.05
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-methylbutyl)aniline?
The IUPAC name of 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline (CID 43313554) is 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline is CCC(C)CN(C)c1ccc(F)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline?
The InChIKey is QEVQDAHOLKWHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-4-10(2)9-16(3)13-6-5-12(15)7-11(13)8-14/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline?
2-(chloromethyl)-4-fluoro-N-methyl-N-(2-methylbutyl)aniline has a molecular weight of 243.75 g/mol, XLogP of 4.05, 5 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-methylbutyl)aniline is sourced from PubChem (CID 43313554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).