2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine

C22H25ClFN — CID 59257112

IUPAC2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine
SMILESCCCc1ccc(C2CC=C(c3ccc(CC)c(F)c3Cl)CC2)nc1
InChIInChI=1S/C22H25ClFN/c1-3-5-15-6-13-20(25-14-15)18-9-7-17(8-10-18)19-12-11-16(4-2)22(24)21(19)23/h6-7,11-14,18H,3-5,8-10H2,1-2H3
InChIKeyPTFSGINLRWIZIX-UHFFFAOYSA-N
MW357.90 g/mol
LogP6.74
Rot. Bonds5

About 2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine

2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine (PubChem CID 59257112) has the molecular formula C22H25ClFN and a molecular weight of 357.90 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine.

Molecular Properties

Compound Name2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine
PubChem CID59257112
Molecular FormulaC22H25ClFN
Molecular Weight357.90 g/mol
Exact Mass357.17
IUPAC Name2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine
SMILESCCCc1ccc(C2CC=C(c3ccc(CC)c(F)c3Cl)CC2)nc1
InChIInChI=1S/C22H25ClFN/c1-3-5-15-6-13-20(25-14-15)18-9-7-17(8-10-18)19-12-11-16(4-2)22(24)21(19)23/h6-7,11-14,18H,3-5,8-10H2,1-2H3
InChIKeyPTFSGINLRWIZIX-UHFFFAOYSA-N
XLogP6.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.90
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine?
The IUPAC name of 2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine (CID 59257112) is 2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine.
What is the SMILES notation for 2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine?
The canonical SMILES for 2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine is CCCc1ccc(C2CC=C(c3ccc(CC)c(F)c3Cl)CC2)nc1.
What is the InChIKey of 2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine?
The InChIKey is PTFSGINLRWIZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN/c1-3-5-15-6-13-20(25-14-15)18-9-7-17(8-10-18)19-12-11-16(4-2)22(24)21(19)23/h6-7,11-14,18H,3-5,8-10H2,1-2H3.
What are the key properties of 2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine?
2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine has a molecular weight of 357.90 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine is sourced from PubChem (CID 59257112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).