(3-fluoro-4-methylphenyl)methyl-trimethylazanium

C11H17FN+ — CID 158068561

IUPAC(3-fluoro-4-methylphenyl)methyl-trimethylazanium
SMILESCc1ccc(C[N+](C)(C)C)cc1F
InChIInChI=1S/C11H17FN/c1-9-5-6-10(7-11(9)12)8-13(2,3)4/h5-7H,8H2,1-4H3/q+1
InChIKeyCXFMSOANWHSNLR-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds2

About (3-fluoro-4-methylphenyl)methyl-trimethylazanium

(3-fluoro-4-methylphenyl)methyl-trimethylazanium (PubChem CID 158068561) has the molecular formula C11H17FN+ and a molecular weight of 182.26 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)methyl-trimethylazanium.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)methyl-trimethylazanium
PubChem CID158068561
Molecular FormulaC11H17FN+
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3-fluoro-4-methylphenyl)methyl-trimethylazanium
SMILESCc1ccc(C[N+](C)(C)C)cc1F
InChIInChI=1S/C11H17FN/c1-9-5-6-10(7-11(9)12)8-13(2,3)4/h5-7H,8H2,1-4H3/q+1
InChIKeyCXFMSOANWHSNLR-UHFFFAOYSA-N
XLogP2.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-methylphenyl)methyl-trimethylazanium
CID 14177568
2-fluoro-4-(2-iodoethyl)-1-methylbenzene
CID 90129406
3-(3-fluoro-4-methylphenyl)-2-methylpropan-1-ol
CID 107129475
2-fluoro-1-methyl-4-prop-2-enylbenzene
CID 2759034
1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-amine
CID 23109614
2-[(3-fluoro-4-methylphenyl)methyl]-1,1-dimethylhydrazine
CID 83004165
(3-fluoro-4-methylphenyl)methanesulfonamide
CID 63648807
4-(2,2-dimethylbutyl)-2-fluoro-1-methylbenzene
CID 89023362
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904534
3,5-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 55245178
2-fluoro-4-[1-fluoro-2-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 86172887

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)methyl-trimethylazanium?
The IUPAC name of (3-fluoro-4-methylphenyl)methyl-trimethylazanium (CID 158068561) is (3-fluoro-4-methylphenyl)methyl-trimethylazanium.
What is the SMILES notation for (3-fluoro-4-methylphenyl)methyl-trimethylazanium?
The canonical SMILES for (3-fluoro-4-methylphenyl)methyl-trimethylazanium is Cc1ccc(C[N+](C)(C)C)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)methyl-trimethylazanium?
The InChIKey is CXFMSOANWHSNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN/c1-9-5-6-10(7-11(9)12)8-13(2,3)4/h5-7H,8H2,1-4H3/q+1.
What are the key properties of (3-fluoro-4-methylphenyl)methyl-trimethylazanium?
(3-fluoro-4-methylphenyl)methyl-trimethylazanium has a molecular weight of 182.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)methyl-trimethylazanium is sourced from PubChem (CID 158068561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).