2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine

C22H21F2N — CID 19386256

IUPAC2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine
SMILESC/C=C/C1CCC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)CC1
InChIInChI=1S/C22H21F2N/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-13-22(25-15-18)19-11-12-20(23)21(24)14-19/h2-3,10-17H,4-7H2,1H3/b3-2+
InChIKeyMGGMNLWDKMSCCY-NSCUHMNNSA-N
MW337.41 g/mol
LogP5.76
Rot. Bonds2

About 2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine

2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine (PubChem CID 19386256) has the molecular formula C22H21F2N and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine
PubChem CID19386256
Molecular FormulaC22H21F2N
Molecular Weight337.41 g/mol
Exact Mass337.16
IUPAC Name2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine
SMILESC/C=C/C1CCC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)CC1
InChIInChI=1S/C22H21F2N/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-13-22(25-15-18)19-11-12-20(23)21(24)14-19/h2-3,10-17H,4-7H2,1H3/b3-2+
InChIKeyMGGMNLWDKMSCCY-NSCUHMNNSA-N
XLogP5.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.41
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Triprolidine
CID 5282443
(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
Azatadine
CID 19861
Triprolidine Hydrochloride Anhydrous
CID 5702129
5-Ethyl-2-methylpyridine
CID 7728
Anabaseine
CID 18985
2-(3-Phenylpropyl)Pyridine
CID 459494
3-Phenylpyridine
CID 13886
2-Isobutylpyridine
CID 61385
4-(3-Phenylpropyl)pyridine
CID 74937
4-Benzylpyridine
CID 16458

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine (CID 19386256) is 2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine is C/C=C/C1CCC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine?
The InChIKey is MGGMNLWDKMSCCY-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H21F2N/c1-2-3-16-4-6-17(7-5-16)8-9-18-10-13-22(25-15-18)19-11-12-20(23)21(24)14-19/h2-3,10-17H,4-7H2,1H3/b3-2+.
What are the key properties of 2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine?
2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine has a molecular weight of 337.41 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]pyridine is sourced from PubChem (CID 19386256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).