2-[(dimethylamino)methyl]-4-fluorobenzoic acid

C10H12FNO2 — CID 107907408

IUPAC2-[(dimethylamino)methyl]-4-fluorobenzoic acid
SMILESCN(C)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H12FNO2/c1-12(2)6-7-5-8(11)3-4-9(7)10(13)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyIKRBCAAFZBCTJK-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.59
Rot. Bonds3

About 2-[(dimethylamino)methyl]-4-fluorobenzoic acid

2-[(dimethylamino)methyl]-4-fluorobenzoic acid (PubChem CID 107907408) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-fluorobenzoic acid
PubChem CID107907408
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Name2-[(dimethylamino)methyl]-4-fluorobenzoic acid
SMILESCN(C)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H12FNO2/c1-12(2)6-7-5-8(11)3-4-9(7)10(13)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyIKRBCAAFZBCTJK-UHFFFAOYSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-4-fluorobenzoic acid
CID 22101376
2-[[butan-2-yl(methyl)amino]methyl]-4-fluorobenzoic acid
CID 107907522
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 107907567
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
4-fluoro-2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]benzoic acid
CID 107907810
4-fluoro-2-[(2-methoxy-N-methylanilino)methyl]benzoic acid
CID 107907694
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 107907543
4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 114014604
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid
CID 107908033

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-4-fluorobenzoic acid (CID 107907408) is 2-[(dimethylamino)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-fluorobenzoic acid is CN(C)Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-fluorobenzoic acid?
The InChIKey is IKRBCAAFZBCTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2/c1-12(2)6-7-5-8(11)3-4-9(7)10(13)14/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(dimethylamino)methyl]-4-fluorobenzoic acid?
2-[(dimethylamino)methyl]-4-fluorobenzoic acid has a molecular weight of 197.21 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107907408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).