2-(3-bromo-4-fluoroanilino)pentanoic acid

C11H13BrFNO2 — CID 104777722

IUPAC2-(3-bromo-4-fluoroanilino)pentanoic acid
SMILESCCCC(Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrFNO2/c1-2-3-10(11(15)16)14-7-4-5-9(13)8(12)6-7/h4-6,10,14H,2-3H2,1H3,(H,15,16)
InChIKeyYBBLZIYBSQSGPV-UHFFFAOYSA-N
MW290.13 g/mol
LogP3.25
Rot. Bonds5

About 2-(3-bromo-4-fluoroanilino)pentanoic acid

2-(3-bromo-4-fluoroanilino)pentanoic acid (PubChem CID 104777722) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 2-(3-bromo-4-fluoroanilino)pentanoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluoroanilino)pentanoic acid
PubChem CID104777722
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name2-(3-bromo-4-fluoroanilino)pentanoic acid
SMILESCCCC(Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrFNO2/c1-2-3-10(11(15)16)14-7-4-5-9(13)8(12)6-7/h4-6,10,14H,2-3H2,1H3,(H,15,16)
InChIKeyYBBLZIYBSQSGPV-UHFFFAOYSA-N
XLogP3.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174
(2S)-2-(3-methylanilino)pentanoic acid
CID 40788448
(2S)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174375050
(2R)-2-(3-chloroanilino)pentanoic acid
CID 40801075
(2S)-2-(3,5-dimethylanilino)pentanoic acid
CID 40788515
(2S)-2-anilinopentanoic acid
CID 22847649
3-bromo-4-fluoro-N-pentan-3-ylaniline
CID 104776153
1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one
CID 114964774
(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
CID 40788533
2-(4-ethylanilino)pentanoic acid
CID 83038138
2-(2,6-dibromoanilino)pentanoic acid
CID 107598874

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluoroanilino)pentanoic acid?
The IUPAC name of 2-(3-bromo-4-fluoroanilino)pentanoic acid (CID 104777722) is 2-(3-bromo-4-fluoroanilino)pentanoic acid.
What is the SMILES notation for 2-(3-bromo-4-fluoroanilino)pentanoic acid?
The canonical SMILES for 2-(3-bromo-4-fluoroanilino)pentanoic acid is CCCC(Nc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 2-(3-bromo-4-fluoroanilino)pentanoic acid?
The InChIKey is YBBLZIYBSQSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-2-3-10(11(15)16)14-7-4-5-9(13)8(12)6-7/h4-6,10,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-(3-bromo-4-fluoroanilino)pentanoic acid?
2-(3-bromo-4-fluoroanilino)pentanoic acid has a molecular weight of 290.13 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluoroanilino)pentanoic acid is sourced from PubChem (CID 104777722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).