2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid

C13H18FNO2 — CID 115485152

IUPAC2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
SMILESCC(C)CC(C)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-8(2)6-9(3)15-10-4-5-11(13(16)17)12(14)7-10/h4-5,7-9,15H,6H2,1-3H3,(H,16,17)
InChIKeyYRDDRHGGGQYJLU-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.37
Rot. Bonds5

About 2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid

2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid (PubChem CID 115485152) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
PubChem CID115485152
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
SMILESCC(C)CC(C)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-8(2)6-9(3)15-10-4-5-11(13(16)17)12(14)7-10/h4-5,7-9,15H,6H2,1-3H3,(H,16,17)
InChIKeyYRDDRHGGGQYJLU-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
CID 115485422
2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
CID 104500250
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
3-fluoro-4-methyl-N-(4-methylpentan-2-yl)aniline
CID 43098407
2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid
CID 146583768
2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid
CID 115494141
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
CID 115485507
2-fluoro-5-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61199351
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
CID 43119238
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid (CID 115485152) is 2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid is CC(C)CC(C)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid?
The InChIKey is YRDDRHGGGQYJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8(2)6-9(3)15-10-4-5-11(13(16)17)12(14)7-10/h4-5,7-9,15H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid?
2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid has a molecular weight of 239.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid is sourced from PubChem (CID 115485152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).