1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate

C22H24F2O2 — CID 161322254

IUPAC1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1.C[C@@H]1C[C@H]1c1ccccc1F
InChIInChI=1S/C12H13FO2.C10H11F/c1-2-15-12(14)11-7-10(11)8-3-5-9(13)6-4-8;1-7-6-9(7)8-4-2-3-5-10(8)11/h3-6,10-11H,2,7H2,1H3;2-5,7,9H,6H2,1H3/t10-,11+;7-,9-/m01/s1
InChIKeyVKHKKSBUKBHVPD-UNIIDFCESA-N
MW358.43 g/mol
LogP5.44
Rot. Bonds4

About 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate

1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 161322254) has the molecular formula C22H24F2O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID161322254
Molecular FormulaC22H24F2O2
Molecular Weight358.43 g/mol
Exact Mass358.17
IUPAC Name1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1.C[C@@H]1C[C@H]1c1ccccc1F
InChIInChI=1S/C12H13FO2.C10H11F/c1-2-15-12(14)11-7-10(11)8-3-5-9(13)6-4-8;1-7-6-9(7)8-4-2-3-5-10(8)11/h3-6,10-11H,2,7H2,1H3;2-5,7,9H,6H2,1H3/t10-,11+;7-,9-/m01/s1
InChIKeyVKHKKSBUKBHVPD-UNIIDFCESA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
cis-(1S,2R)-N-ethoxy-2-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 52544721
trans-ethyl (1S,2S)-2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 132553582
cis-ethyl (1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylate
CID 15758689
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
trans-ethyl (1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylate
CID 66714771
trans-ethyl (1S,2S)-2-(4-ethenylphenyl)cyclopropane-1-carboxylate
CID 101266257
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
trans-ethyl (1R,2R)-2-(2-fluoro-4-pyridinyl)cyclopropane-1-carboxylate
CID 90220502
trans-ethyl (1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxylate
CID 118512749
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate (CID 161322254) is 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1.C[C@@H]1C[C@H]1c1ccccc1F.
What is the InChIKey of 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is VKHKKSBUKBHVPD-UNIIDFCESA-N. The full InChI is InChI=1S/C12H13FO2.C10H11F/c1-2-15-12(14)11-7-10(11)8-3-5-9(13)6-4-8;1-7-6-9(7)8-4-2-3-5-10(8)11/h3-6,10-11H,2,7H2,1H3;2-5,7,9H,6H2,1H3/t10-,11+;7-,9-/m01/s1.
What are the key properties of 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate?
1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[(1R,2R)-2-methylcyclopropyl]benzene;trans-ethyl (1R,2R)-2-(4-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 161322254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).