1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine

C16H21ClFN — CID 174316322

IUPAC1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine
SMILESFc1ccc(C2(N3CCCC3)CCCCC2)cc1Cl
InChIInChI=1S/C16H21ClFN/c17-14-12-13(6-7-15(14)18)16(8-2-1-3-9-16)19-10-4-5-11-19/h6-7,12H,1-5,8-11H2
InChIKeyPJDBXXRZOGQEMV-UHFFFAOYSA-N
MW281.80 g/mol
LogP4.73
Rot. Bonds2

About 1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine

1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine (PubChem CID 174316322) has the molecular formula C16H21ClFN and a molecular weight of 281.80 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine
PubChem CID174316322
Molecular FormulaC16H21ClFN
Molecular Weight281.80 g/mol
Exact Mass281.13
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine
SMILESFc1ccc(C2(N3CCCC3)CCCCC2)cc1Cl
InChIInChI=1S/C16H21ClFN/c17-14-12-13(6-7-15(14)18)16(8-2-1-3-9-16)19-10-4-5-11-19/h6-7,12H,1-5,8-11H2
InChIKeyPJDBXXRZOGQEMV-UHFFFAOYSA-N
XLogP4.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine (CID 174316322) is 1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine is Fc1ccc(C2(N3CCCC3)CCCCC2)cc1Cl.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine?
The InChIKey is PJDBXXRZOGQEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN/c17-14-12-13(6-7-15(14)18)16(8-2-1-3-9-16)19-10-4-5-11-19/h6-7,12H,1-5,8-11H2.
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine?
1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine has a molecular weight of 281.80 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)cyclohexyl]pyrrolidine is sourced from PubChem (CID 174316322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).