2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid

C11H13F2NO2 — CID 147174153

IUPAC2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(C)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C11H13F2NO2/c1-6(2)14(3)7-4-8(12)10(11(15)16)9(13)5-7/h4-6H,1-3H3,(H,15,16)
InChIKeyBYHUAJGDGLXYIO-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.51
Rot. Bonds3

About 2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid

2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid (PubChem CID 147174153) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid
PubChem CID147174153
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(C)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C11H13F2NO2/c1-6(2)14(3)7-4-8(12)10(11(15)16)9(13)5-7/h4-6H,1-3H3,(H,15,16)
InChIKeyBYHUAJGDGLXYIO-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

p-Acetamidobenzoic acid
CID 19266
4-(Dimethylamino)benzoic acid
CID 12092
Ethyl 4-(dimethylamino)benzoate
CID 25127
4-(Hexadecylamino)benzoic acid
CID 47263
4-Dimethylaminoazobenzene-4'-carboxylic acid
CID 22650
4-(Methylamino)benzoic acid
CID 66345
Benzoic acid, 4-(diethylamino)-
CID 79480
4-(Benzylamino)benzoic acid
CID 853546
4-(Bis(2-chloroethyl)amino)benzoic acid
CID 14356
4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
4-(Butylamino)benzoic acid
CID 95946
4-(Piperidin-1-yl)benzoic acid
CID 764599

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid (CID 147174153) is 2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid is CC(C)N(C)c1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid?
The InChIKey is BYHUAJGDGLXYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-6(2)14(3)7-4-8(12)10(11(15)16)9(13)5-7/h4-6H,1-3H3,(H,15,16).
What are the key properties of 2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid?
2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid has a molecular weight of 229.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid is sourced from PubChem (CID 147174153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).