2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride

C11H15ClFNO2 — CID 70615173

IUPAC2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride
SMILESCC(c1cc(F)ccc1C(=O)O)N(C)C.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-7(13(2)3)10-6-8(12)4-5-9(10)11(14)15;/h4-7H,1-3H3,(H,14,15);1H
InChIKeyOLUKYHJNTZSVLX-UHFFFAOYSA-N
MW247.70 g/mol
LogP2.57
Rot. Bonds3

About 2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride

2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride (PubChem CID 70615173) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is 2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride
PubChem CID70615173
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride
SMILESCC(c1cc(F)ccc1C(=O)O)N(C)C.Cl
InChIInChI=1S/C11H14FNO2.ClH/c1-7(13(2)3)10-6-8(12)4-5-9(10)11(14)15;/h4-7H,1-3H3,(H,14,15);1H
InChIKeyOLUKYHJNTZSVLX-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
1-(5-fluoro-2-methoxyphenyl)-N,N-dimethylethanamine
CID 116914588
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid
CID 171864337
2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
CID 107907522
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
2-acetyl-5-fluorobenzoic acid
CID 117279010
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609
2-ethyl-4-fluorobenzoic acid
CID 22101376
4-fluoro-2-(N-methylanilino)benzoic acid
CID 83721799
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride?
The IUPAC name of 2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride (CID 70615173) is 2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride.
What is the SMILES notation for 2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride?
The canonical SMILES for 2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride is CC(c1cc(F)ccc1C(=O)O)N(C)C.Cl.
What is the InChIKey of 2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride?
The InChIKey is OLUKYHJNTZSVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2.ClH/c1-7(13(2)3)10-6-8(12)4-5-9(10)11(14)15;/h4-7H,1-3H3,(H,14,15);1H.
What are the key properties of 2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride?
2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride has a molecular weight of 247.70 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)ethyl]-4-fluorobenzoic acid;hydrochloride is sourced from PubChem (CID 70615173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).