3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid

C14H20FNO2 — CID 63925104

IUPAC3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid
SMILESCC(C)CCC(C)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H20FNO2/c1-9(2)7-8-10(3)16-13-11(14(17)18)5-4-6-12(13)15/h4-6,9-10,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyWTNKKBXLYSWNPC-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.76
Rot. Bonds6

About 3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid

3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid (PubChem CID 63925104) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid
PubChem CID63925104
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid
SMILESCC(C)CCC(C)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H20FNO2/c1-9(2)7-8-10(3)16-13-11(14(17)18)5-4-6-12(13)15/h4-6,9-10,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyWTNKKBXLYSWNPC-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

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2-(chloroamino)-3-fluorobenzoic acid
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3-fluoro-2-(hydroxyamino)benzoic acid
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3-fluoro-2-hydrazinylbenzoic acid
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CID 81498760
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-fluorobenzoic acid
CID 79241609
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
3-fluoro-2-(2-phenylethylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid?
The IUPAC name of 3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid (CID 63925104) is 3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid?
The canonical SMILES for 3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid is CC(C)CCC(C)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid?
The InChIKey is WTNKKBXLYSWNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(2)7-8-10(3)16-13-11(14(17)18)5-4-6-12(13)15/h4-6,9-10,16H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid?
3-fluoro-2-(5-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 3-fluoro-2-(5-methylhexan-2-ylamino)benzoic acid is sourced from PubChem (CID 63925104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).