4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate

C12H16FNO2 — CID 28942719

IUPAC4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate
SMILESC[NH+](CCCC(=O)[O-])Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-14(7-3-6-12(15)16)9-10-4-2-5-11(13)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,16)
InChIKeyAOBAYHPESSYXJC-UHFFFAOYSA-N
MW225.26 g/mol
LogP-0.63
Rot. Bonds6

About 4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate

4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate (PubChem CID 28942719) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate
PubChem CID28942719
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate
SMILESC[NH+](CCCC(=O)[O-])Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-14(7-3-6-12(15)16)9-10-4-2-5-11(13)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,16)
InChIKeyAOBAYHPESSYXJC-UHFFFAOYSA-N
XLogP-0.63
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate
CID 29270315
3-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42314608
[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8908958
(3-fluorophenyl)methyl-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 8961869
[2-(4-chloroanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8961750
(3-fluorophenyl)methyl-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 2577327
[2-(cyclopropylcarbamoylamino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909074
(3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 8961732
(3-fluorophenyl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 8909166
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909306
[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909089
6-(3-fluorophenyl)hexan-3-one
CID 64521140

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate?
The IUPAC name of 4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate (CID 28942719) is 4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate?
The canonical SMILES for 4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate is C[NH+](CCCC(=O)[O-])Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate?
The InChIKey is AOBAYHPESSYXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-14(7-3-6-12(15)16)9-10-4-2-5-11(13)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,16).
What are the key properties of 4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate?
4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate has a molecular weight of 225.26 g/mol, XLogP of -0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate is sourced from PubChem (CID 28942719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).