2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid

C11H13ClFNO2 — CID 114997572

IUPAC2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C11H13ClFNO2/c1-3-11(2,10(15)16)14-7-4-5-8(12)9(13)6-7/h4-6,14H,3H2,1-2H3,(H,15,16)
InChIKeyYFUZFAHZVJBCHC-UHFFFAOYSA-N
MW245.68 g/mol
LogP3.14
Rot. Bonds4

About 2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid

2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid (PubChem CID 114997572) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid
PubChem CID114997572
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C11H13ClFNO2/c1-3-11(2,10(15)16)14-7-4-5-8(12)9(13)6-7/h4-6,14H,3H2,1-2H3,(H,15,16)
InChIKeyYFUZFAHZVJBCHC-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 78969308
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
2-(4-bromoanilino)-2-methylbutanoic acid
CID 60994678
2-(3,5-dimethylanilino)-2-methylbutanoic acid
CID 71564852
N-(4-chloro-3-fluorophenyl)acetamide
CID 60776248
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801945
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
3-[(4-chloro-3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700872
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801719
(2S)-2-amino-2-(4-chloro-3-fluorophenyl)propanoic acid
CID 130713709
methyl 2-(4-chloro-3-fluoroanilino)butanoate
CID 115352754
2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 102615305

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid?
The IUPAC name of 2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid (CID 114997572) is 2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid?
The canonical SMILES for 2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid is CCC(C)(Nc1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of 2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid?
The InChIKey is YFUZFAHZVJBCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-3-11(2,10(15)16)14-7-4-5-8(12)9(13)6-7/h4-6,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid?
2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid has a molecular weight of 245.68 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 114997572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).