(1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C11H8BrFO2 — CID 125453787

IUPAC(1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2Cc3c(F)cc(Br)cc3[C@@H]21
InChIInChI=1S/C11H8BrFO2/c12-4-1-6-5(8(13)2-4)3-7-9(6)10(7)11(14)15/h1-2,7,9-10H,3H2,(H,14,15)/t7-,9-,10+/m0/s1
InChIKeyNGUALCYGMYMRCT-UJNFCWOMSA-N
MW271.08 g/mol
LogP2.56
Rot. Bonds1

About (1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 125453787) has the molecular formula C11H8BrFO2 and a molecular weight of 271.08 g/mol. Its IUPAC name is (1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID125453787
Molecular FormulaC11H8BrFO2
Molecular Weight271.08 g/mol
Exact Mass269.97
IUPAC Name(1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2Cc3c(F)cc(Br)cc3[C@@H]21
InChIInChI=1S/C11H8BrFO2/c12-4-1-6-5(8(13)2-4)3-7-9(6)10(7)11(14)15/h1-2,7,9-10H,3H2,(H,14,15)/t7-,9-,10+/m0/s1
InChIKeyNGUALCYGMYMRCT-UJNFCWOMSA-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,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid with MolForge

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Related Compounds

(1R,1aR,6aR)-3,5-difluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125454821
(1R,1aR,6aS)-3-bromo-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453039
(1R,1aR,6aS)-2-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125451450
(1R,1aR,6aS)-5-bromo-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125449039
(1R,1aR,6aR)-4-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125448964
5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 126822118
(1S,1aS,6aR)-4-hydroxy-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 68501974
(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 66799240
(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
5-(4-bromo-2-fluorophenyl)-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 82974005
6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175442568

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 125453787) is (1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is O=C(O)[C@@H]1[C@H]2Cc3c(F)cc(Br)cc3[C@@H]21.
What is the InChIKey of (1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is NGUALCYGMYMRCT-UJNFCWOMSA-N. The full InChI is InChI=1S/C11H8BrFO2/c12-4-1-6-5(8(13)2-4)3-7-9(6)10(7)11(14)15/h1-2,7,9-10H,3H2,(H,14,15)/t7-,9-,10+/m0/s1.
What are the key properties of (1R,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1R,1aS,6aS)-3-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,1aS,6aS)-3-bromo-5-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 125453787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).