2-(aminomethyl)-3,6-difluorobenzoic acid

C8H7F2NO2 — CID 115017213

IUPAC2-(aminomethyl)-3,6-difluorobenzoic acid
SMILESNCc1c(F)ccc(F)c1C(=O)O
InChIInChI=1S/C8H7F2NO2/c9-5-1-2-6(10)7(8(12)13)4(5)3-11/h1-2H,3,11H2,(H,12,13)
InChIKeyFTJSOABDDVMYSM-UHFFFAOYSA-N
MW187.15 g/mol
LogP1.12
Rot. Bonds2

About 2-(aminomethyl)-3,6-difluorobenzoic acid

2-(aminomethyl)-3,6-difluorobenzoic acid (PubChem CID 115017213) has the molecular formula C8H7F2NO2 and a molecular weight of 187.15 g/mol. Its IUPAC name is 2-(aminomethyl)-3,6-difluorobenzoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3,6-difluorobenzoic acid
PubChem CID115017213
Molecular FormulaC8H7F2NO2
Molecular Weight187.15 g/mol
Exact Mass187.04
IUPAC Name2-(aminomethyl)-3,6-difluorobenzoic acid
SMILESNCc1c(F)ccc(F)c1C(=O)O
InChIInChI=1S/C8H7F2NO2/c9-5-1-2-6(10)7(8(12)13)4(5)3-11/h1-2H,3,11H2,(H,12,13)
InChIKeyFTJSOABDDVMYSM-UHFFFAOYSA-N
XLogP1.12
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-6-fluorophthalic acid
CID 142417413
3-amino-6-fluoro-2-iodobenzoic acid
CID 131563982
3-amino-2-chloro-6-fluorobenzoic acid
CID 66841192
2-amino-4-fluorobenzene-1,3-dicarboxylic acid
CID 121254589
(3,6-difluoro-2-iodophenyl)methanamine
CID 171014963
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668
3-bromo-6-fluorophthalic acid
CID 164890532
2-(2-carboxyethyl)-6-fluoro-3-methoxybenzoic acid
CID 82159379
(2-bromo-3,6-difluorophenyl)methanamine
CID 124707320
3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid
CID 43323727
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
2-amino-1-(3,6-difluoro-2-hydroxyphenyl)ethanone
CID 117280590

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,6-difluorobenzoic acid?
The IUPAC name of 2-(aminomethyl)-3,6-difluorobenzoic acid (CID 115017213) is 2-(aminomethyl)-3,6-difluorobenzoic acid.
What is the SMILES notation for 2-(aminomethyl)-3,6-difluorobenzoic acid?
The canonical SMILES for 2-(aminomethyl)-3,6-difluorobenzoic acid is NCc1c(F)ccc(F)c1C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3,6-difluorobenzoic acid?
The InChIKey is FTJSOABDDVMYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2/c9-5-1-2-6(10)7(8(12)13)4(5)3-11/h1-2H,3,11H2,(H,12,13).
What are the key properties of 2-(aminomethyl)-3,6-difluorobenzoic acid?
2-(aminomethyl)-3,6-difluorobenzoic acid has a molecular weight of 187.15 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,6-difluorobenzoic acid is sourced from PubChem (CID 115017213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).