2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid

C14H14FNO2S — CID 79511756

IUPAC2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid
SMILESCc1cc(CNc2cccc(F)c2C(=O)O)sc1C
InChIInChI=1S/C14H14FNO2S/c1-8-6-10(19-9(8)2)7-16-12-5-3-4-11(15)13(12)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyKEYJJZYDPAFTFX-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.81
Rot. Bonds4

About 2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid

2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid (PubChem CID 79511756) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid
PubChem CID79511756
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid
SMILESCc1cc(CNc2cccc(F)c2C(=O)O)sc1C
InChIInChI=1S/C14H14FNO2S/c1-8-6-10(19-9(8)2)7-16-12-5-3-4-11(15)13(12)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyKEYJJZYDPAFTFX-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[(4-methylphenyl)methylamino]benzoic acid
CID 79522270
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid
CID 106377662
2-N-[(4,5-dimethylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 65246171
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine
CID 65246274
2-fluoro-6-(prop-2-ynylamino)benzoic acid
CID 79522669
2-fluoro-6-(pyridin-4-ylmethylamino)benzoic acid
CID 58989809
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-fluoropyridin-2-amine
CID 65243439
2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
CID 79522433
2-[(4,5-dimethylthiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 65245869
3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
CID 82769414

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid (CID 79511756) is 2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid is Cc1cc(CNc2cccc(F)c2C(=O)O)sc1C.
What is the InChIKey of 2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid?
The InChIKey is KEYJJZYDPAFTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-8-6-10(19-9(8)2)7-16-12-5-3-4-11(15)13(12)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid?
2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethylthiophen-2-yl)methylamino]-6-fluorobenzoic acid is sourced from PubChem (CID 79511756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).