trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride

C15H14Cl2FNO2 — CID 68710465

IUPACtrans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@@H]1C[C@H]1c1ccc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C15H12FNO2.2ClH/c16-11-4-1-9(2-5-11)14-6-3-10(8-17-14)12-7-13(12)15(18)19;;/h1-6,8,12-13H,7H2,(H,18,19);2*1H/t12-,13+;;/m0../s1
InChIKeyAAOBLTMPYCXAFV-CQSOCPNPSA-N
MW330.19 g/mol
LogP3.92
Rot. Bonds3

About trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride

trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride (PubChem CID 68710465) has the molecular formula C15H14Cl2FNO2 and a molecular weight of 330.19 g/mol. Its IUPAC name is trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride
PubChem CID68710465
Molecular FormulaC15H14Cl2FNO2
Molecular Weight330.19 g/mol
Exact Mass329.04
IUPAC Nametrans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@@H]1C[C@H]1c1ccc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C15H12FNO2.2ClH/c16-11-4-1-9(2-5-11)14-6-3-10(8-17-14)12-7-13(12)15(18)19;;/h1-6,8,12-13H,7H2,(H,18,19);2*1H/t12-,13+;;/m0../s1
InChIKeyAAOBLTMPYCXAFV-CQSOCPNPSA-N
XLogP3.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride?
The IUPAC name of trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride (CID 68710465) is trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride.
What is the SMILES notation for trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride?
The canonical SMILES for trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)[C@@H]1C[C@H]1c1ccc(-c2ccc(F)cc2)nc1.
What is the InChIKey of trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride?
The InChIKey is AAOBLTMPYCXAFV-CQSOCPNPSA-N. The full InChI is InChI=1S/C15H12FNO2.2ClH/c16-11-4-1-9(2-5-11)14-6-3-10(8-17-14)12-7-13(12)15(18)19;;/h1-6,8,12-13H,7H2,(H,18,19);2*1H/t12-,13+;;/m0../s1.
What are the key properties of trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride?
trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride has a molecular weight of 330.19 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropane-1-carboxylic acid;dihydrochloride is sourced from PubChem (CID 68710465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).