ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate

C13H12BrFO3 — CID 67174290

IUPACethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
SMILESCCOC(=O)C1[C@H]2c3c(F)ccc(Br)c3OC[C@@H]12
InChIInChI=1S/C13H12BrFO3/c1-2-17-13(16)10-6-5-18-12-7(14)3-4-8(15)11(12)9(6)10/h3-4,6,9-10H,2,5H2,1H3/t6-,9+,10?/m1/s1
InChIKeyLJWSOACVLNKYGG-ZCRPDHPFSA-N
MW315.14 g/mol
LogP2.87
Rot. Bonds2

About ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate

ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate (PubChem CID 67174290) has the molecular formula C13H12BrFO3 and a molecular weight of 315.14 g/mol. Its IUPAC name is ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
PubChem CID67174290
Molecular FormulaC13H12BrFO3
Molecular Weight315.14 g/mol
Exact Mass314.00
IUPAC Nameethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
SMILESCCOC(=O)C1[C@H]2c3c(F)ccc(Br)c3OC[C@@H]12
InChIInChI=1S/C13H12BrFO3/c1-2-17-13(16)10-6-5-18-12-7(14)3-4-8(15)11(12)9(6)10/h3-4,6,9-10H,2,5H2,1H3/t6-,9+,10?/m1/s1
InChIKeyLJWSOACVLNKYGG-ZCRPDHPFSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?
The IUPAC name of ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate (CID 67174290) is ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate.
What is the SMILES notation for ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?
The canonical SMILES for ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate is CCOC(=O)C1[C@H]2c3c(F)ccc(Br)c3OC[C@@H]12.
What is the InChIKey of ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?
The InChIKey is LJWSOACVLNKYGG-ZCRPDHPFSA-N. The full InChI is InChI=1S/C13H12BrFO3/c1-2-17-13(16)10-6-5-18-12-7(14)3-4-8(15)11(12)9(6)10/h3-4,6,9-10H,2,5H2,1H3/t6-,9+,10?/m1/s1.
What are the key properties of ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?
ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate has a molecular weight of 315.14 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1aR,7bS)-4-bromo-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate is sourced from PubChem (CID 67174290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).