(1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C11H8BrFO2 — CID 125451450

IUPAC(1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2Cc3c(F)ccc(Br)c3[C@H]21
InChIInChI=1S/C11H8BrFO2/c12-6-1-2-7(13)4-3-5-9(8(4)6)10(5)11(14)15/h1-2,5,9-10H,3H2,(H,14,15)/t5-,9-,10+/m0/s1
InChIKeyBRBPUIYSAJPZAZ-URUOUCFMSA-N
MW271.08 g/mol
LogP2.56
Rot. Bonds1

About (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 125451450) has the molecular formula C11H8BrFO2 and a molecular weight of 271.08 g/mol. Its IUPAC name is (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID125451450
Molecular FormulaC11H8BrFO2
Molecular Weight271.08 g/mol
Exact Mass269.97
IUPAC Name(1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2Cc3c(F)ccc(Br)c3[C@H]21
InChIInChI=1S/C11H8BrFO2/c12-6-1-2-7(13)4-3-5-9(8(4)6)10(5)11(14)15/h1-2,5,9-10H,3H2,(H,14,15)/t5-,9-,10+/m0/s1
InChIKeyBRBPUIYSAJPZAZ-URUOUCFMSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid with MolForge

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Related Compounds

8-bromo-5-fluoro-3-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 66007625
(1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453787
(1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125449039
(1R,1aR,6aR)-3,5-difluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125454821
5-bromo-8-fluoro-3,3-dimethyl-1,4-dihydroisothiochromen-4-ol
CID 82886978
5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 126822118
(1R,1aR,6aR)-4-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125448964
(1aR,7bS)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
CID 67048030
ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67174290
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
(1R,1aS,6aS)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453711
(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453709

Frequently Asked Questions

What is the IUPAC name of (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 125451450) is (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is O=C(O)[C@@H]1[C@H]2Cc3c(F)ccc(Br)c3[C@H]21.
What is the InChIKey of (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is BRBPUIYSAJPZAZ-URUOUCFMSA-N. The full InChI is InChI=1S/C11H8BrFO2/c12-6-1-2-7(13)4-3-5-9(8(4)6)10(5)11(14)15/h1-2,5,9-10H,3H2,(H,14,15)/t5-,9-,10+/m0/s1.
What are the key properties of (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 271.08 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 125451450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).