2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid

C21H18BrClFNO2 — CID 164583191

IUPAC2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(Br)=Cc1cc(F)ccc12
InChIInChI=1S/C21H18BrClFNO2/c22-18-11-13-10-15(24)4-5-17(13)20(18)6-8-21(9-7-20,19(26)27)25-16-3-1-2-14(23)12-16/h1-5,10-12,25H,6-9H2,(H,26,27)
InChIKeyCZDMHCYKJKLULD-UHFFFAOYSA-N
MW450.74 g/mol
LogP5.98
Rot. Bonds3

About 2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid

2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid (PubChem CID 164583191) has the molecular formula C21H18BrClFNO2 and a molecular weight of 450.74 g/mol. Its IUPAC name is 2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid.

Molecular Properties

Compound Name2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
PubChem CID164583191
Molecular FormulaC21H18BrClFNO2
Molecular Weight450.74 g/mol
Exact Mass449.02
IUPAC Name2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(Br)=Cc1cc(F)ccc12
InChIInChI=1S/C21H18BrClFNO2/c22-18-11-13-10-15(24)4-5-17(13)20(18)6-8-21(9-7-20,19(26)27)25-16-3-1-2-14(23)12-16/h1-5,10-12,25H,6-9H2,(H,26,27)
InChIKeyCZDMHCYKJKLULD-UHFFFAOYSA-N
XLogP5.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.74
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 175770083
methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583400
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
1-(3-chloroanilino)-5'-fluoro-2'-[(2R)-3-[[(5R,8R)-8-fluoro-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]-2-methylpropyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 169274674
1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581898
2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164582193
6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid
CID 172710589
1-(3-chloroanilino)-2'-(3-phenylmethoxycyclobutyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581879
2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164583581
1-(4-fluoroanilino)cyclopropane-1-carboxylic acid
CID 103439482
1'-(3-chloroanilino)-2-[3-(4-fluorophenoxy)propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582176
1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582838

Frequently Asked Questions

What is the IUPAC name of 2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The IUPAC name of 2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid (CID 164583191) is 2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid.
What is the SMILES notation for 2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The canonical SMILES for 2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCC2(CC1)C(Br)=Cc1cc(F)ccc12.
What is the InChIKey of 2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
The InChIKey is CZDMHCYKJKLULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClFNO2/c22-18-11-13-10-15(24)4-5-17(13)20(18)6-8-21(9-7-20,19(26)27)25-16-3-1-2-14(23)12-16/h1-5,10-12,25H,6-9H2,(H,26,27).
What are the key properties of 2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid?
2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid has a molecular weight of 450.74 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid is sourced from PubChem (CID 164583191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).