2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid

C14H20FNO2 — CID 79512135

IUPAC2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
SMILESCCC(C)CC(C)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H20FNO2/c1-4-9(2)8-10(3)16-12-7-5-6-11(15)13(12)14(17)18/h5-7,9-10,16H,4,8H2,1-3H3,(H,17,18)
InChIKeyNOSRKLFWRLCTQJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.76
Rot. Bonds6

About 2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid

2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid (PubChem CID 79512135) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
PubChem CID79512135
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
SMILESCCC(C)CC(C)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H20FNO2/c1-4-9(2)8-10(3)16-12-7-5-6-11(15)13(12)14(17)18/h5-7,9-10,16H,4,8H2,1-3H3,(H,17,18)
InChIKeyNOSRKLFWRLCTQJ-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2-fluoro-6-(3-methylpentanoylamino)benzoic acid
CID 114873617
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
CID 79511640
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
2-[2-(butan-2-ylamino)-6-fluorophenyl]acetic acid
CID 82287570
2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid
CID 113386089
2-(1-cyclopropylbutan-2-ylamino)-6-fluorobenzoic acid
CID 79511641
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
2-(diethylcarbamoylamino)-6-fluorobenzoic acid
CID 61187513

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid?
The IUPAC name of 2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid (CID 79512135) is 2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid?
The canonical SMILES for 2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid is CCC(C)CC(C)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid?
The InChIKey is NOSRKLFWRLCTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-9(2)8-10(3)16-12-7-5-6-11(15)13(12)14(17)18/h5-7,9-10,16H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid?
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid has a molecular weight of 253.32 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid is sourced from PubChem (CID 79512135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).