trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate

C14H16BrFO2 — CID 11493390

IUPACtrans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)CCC1c1ccccc1Br
InChIInChI=1S/C14H16BrFO2/c1-18-14(17)12-8-9(16)6-7-10(12)11-4-2-3-5-13(11)15/h2-5,9-10,12H,6-8H2,1H3/t9-,10?,12-/m1/s1
InChIKeyJAIMOHZBWSMLTF-UPCOPKIUSA-N
MW315.18 g/mol
LogP3.84
Rot. Bonds2

About trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate

trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate (PubChem CID 11493390) has the molecular formula C14H16BrFO2 and a molecular weight of 315.18 g/mol. Its IUPAC name is trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate
PubChem CID11493390
Molecular FormulaC14H16BrFO2
Molecular Weight315.18 g/mol
Exact Mass314.03
IUPAC Nametrans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)CCC1c1ccccc1Br
InChIInChI=1S/C14H16BrFO2/c1-18-14(17)12-8-9(16)6-7-10(12)11-4-2-3-5-13(11)15/h2-5,9-10,12H,6-8H2,1H3/t9-,10?,12-/m1/s1
InChIKeyJAIMOHZBWSMLTF-UPCOPKIUSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 4-bromo-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
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dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate (CID 11493390) is trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](F)CCC1c1ccccc1Br.
What is the InChIKey of trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate?
The InChIKey is JAIMOHZBWSMLTF-UPCOPKIUSA-N. The full InChI is InChI=1S/C14H16BrFO2/c1-18-14(17)12-8-9(16)6-7-10(12)11-4-2-3-5-13(11)15/h2-5,9-10,12H,6-8H2,1H3/t9-,10?,12-/m1/s1.
What are the key properties of trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate?
trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate has a molecular weight of 315.18 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 11493390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).