4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid

C12H16FNO2 — CID 81113392

IUPAC4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
SMILESCN(CCCF)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16FNO2/c1-14(8-2-7-13)9-10-3-5-11(6-4-10)12(15)16/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyHVRCULFZJLVASS-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.18
Rot. Bonds6

About 4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid

4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid (PubChem CID 81113392) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
PubChem CID81113392
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
SMILESCN(CCCF)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16FNO2/c1-14(8-2-7-13)9-10-3-5-11(6-4-10)12(15)16/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKeyHVRCULFZJLVASS-UHFFFAOYSA-N
XLogP2.18
TPSA40.54 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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 114209635
4-[[methyl(propyl)amino]methyl]benzoic acid
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CID 20991269
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
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4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
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4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
4-[(4-carbamoylphenyl)methyl-methylamino]butanoic acid
CID 55005830
4-[[methyl-[(5-methyl-3-pyridinyl)methyl]amino]methyl]benzoic acid
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CID 81441486

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid (CID 81113392) is 4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid is CN(CCCF)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid?
The InChIKey is HVRCULFZJLVASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-14(8-2-7-13)9-10-3-5-11(6-4-10)12(15)16/h3-6H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid?
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 81113392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).