2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid

C11H11ClFNO2 — CID 170499764

IUPAC2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
SMILESNc1cc(F)c(C=CCCCl)cc1C(=O)O
InChIInChI=1S/C11H11ClFNO2/c12-4-2-1-3-7-5-8(11(15)16)10(14)6-9(7)13/h1,3,5-6H,2,4,14H2,(H,15,16)
InChIKeyOAOUAZHBIOTCGF-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.75
Rot. Bonds4

About 2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid

2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid (PubChem CID 170499764) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is 2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
PubChem CID170499764
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Name2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
SMILESNc1cc(F)c(C=CCCCl)cc1C(=O)O
InChIInChI=1S/C11H11ClFNO2/c12-4-2-1-3-7-5-8(11(15)16)10(14)6-9(7)13/h1,3,5-6H,2,4,14H2,(H,15,16)
InChIKeyOAOUAZHBIOTCGF-UHFFFAOYSA-N
XLogP2.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
5-amino-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499567
5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499387
4-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499386
2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid
CID 170499773
3-(4-chlorobut-1-enyl)-4-fluoroaniline
CID 170498824
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-fluorobenzoic acid
CID 170492890
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile
CID 170499521
5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
CID 170500066
[3-(4-chlorobut-1-enyl)-4-fluorophenyl]methanol
CID 170499033

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid (CID 170499764) is 2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid is Nc1cc(F)c(C=CCCCl)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid?
The InChIKey is OAOUAZHBIOTCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c12-4-2-1-3-7-5-8(11(15)16)10(14)6-9(7)13/h1,3,5-6H,2,4,14H2,(H,15,16).
What are the key properties of 2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid?
2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid has a molecular weight of 243.66 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid is sourced from PubChem (CID 170499764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).