2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid

C11H13ClFNO2 — CID 142655907

IUPAC2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid
SMILESCCC(C)Nc1c(Cl)cc(F)cc1C(=O)O
InChIInChI=1S/C11H13ClFNO2/c1-3-6(2)14-10-8(11(15)16)4-7(13)5-9(10)12/h4-6,14H,3H2,1-2H3,(H,15,16)
InChIKeyCJICCPWSDAXVJW-UHFFFAOYSA-N
MW245.68 g/mol
LogP3.39
Rot. Bonds4

About 2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid

2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid (PubChem CID 142655907) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid
PubChem CID142655907
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid
SMILESCCC(C)Nc1c(Cl)cc(F)cc1C(=O)O
InChIInChI=1S/C11H13ClFNO2/c1-3-6(2)14-10-8(11(15)16)4-7(13)5-9(10)12/h4-6,14H,3H2,1-2H3,(H,15,16)
InChIKeyCJICCPWSDAXVJW-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid?
The IUPAC name of 2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid (CID 142655907) is 2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid?
The canonical SMILES for 2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid is CCC(C)Nc1c(Cl)cc(F)cc1C(=O)O.
What is the InChIKey of 2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid?
The InChIKey is CJICCPWSDAXVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-3-6(2)14-10-8(11(15)16)4-7(13)5-9(10)12/h4-6,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid?
2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid has a molecular weight of 245.68 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-3-chloro-5-fluorobenzoic acid is sourced from PubChem (CID 142655907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).