2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid

C13H16FNO2 — CID 79511640

IUPAC2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
SMILESCC(CC1CC1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-8(7-9-5-6-9)15-11-4-2-3-10(14)12(11)13(16)17/h2-4,8-9,15H,5-7H2,1H3,(H,16,17)
InChIKeyXCJFHMCEUQHUFD-UHFFFAOYSA-N
MW237.27 g/mol
LogP3.12
Rot. Bonds5

About 2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid

2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid (PubChem CID 79511640) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
PubChem CID79511640
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
SMILESCC(CC1CC1)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C13H16FNO2/c1-8(7-9-5-6-9)15-11-4-2-3-10(14)12(11)13(16)17/h2-4,8-9,15H,5-7H2,1H3,(H,16,17)
InChIKeyXCJFHMCEUQHUFD-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-cyclopropylbutan-2-ylamino)-6-fluorobenzoic acid
CID 79511641
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2-[(2-cyclopropylacetyl)amino]-6-fluorobenzoic acid
CID 43442755
2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-6-fluorobenzoic acid
CID 61208825
3-(1-cyclopropylpropan-2-ylamino)-2-methylbenzamide
CID 115928848
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
CID 114882446
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzoic acid
CID 79522510
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid
CID 79522755

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid?
The IUPAC name of 2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid (CID 79511640) is 2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid?
The canonical SMILES for 2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid is CC(CC1CC1)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid?
The InChIKey is XCJFHMCEUQHUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-8(7-9-5-6-9)15-11-4-2-3-10(14)12(11)13(16)17/h2-4,8-9,15H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid?
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid has a molecular weight of 237.27 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid is sourced from PubChem (CID 79511640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).