2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine

C12H18FN — CID 145012082

IUPAC2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine
SMILESCC(F)C1=CCC(C2CCCN2)C=C1
InChIInChI=1S/C12H18FN/c1-9(13)10-4-6-11(7-5-10)12-3-2-8-14-12/h4-6,9,11-12,14H,2-3,7-8H2,1H3
InChIKeyCHKSKYTXPXYFQX-UHFFFAOYSA-N
MW195.28 g/mol
LogP2.60
Rot. Bonds2

About 2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine

2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine (PubChem CID 145012082) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine.

Molecular Properties

Compound Name2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine
PubChem CID145012082
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine
SMILESCC(F)C1=CCC(C2CCCN2)C=C1
InChIInChI=1S/C12H18FN/c1-9(13)10-4-6-11(7-5-10)12-3-2-8-14-12/h4-6,9,11-12,14H,2-3,7-8H2,1H3
InChIKeyCHKSKYTXPXYFQX-UHFFFAOYSA-N
XLogP2.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine?
The IUPAC name of 2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine (CID 145012082) is 2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine.
What is the SMILES notation for 2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine?
The canonical SMILES for 2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine is CC(F)C1=CCC(C2CCCN2)C=C1.
What is the InChIKey of 2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine?
The InChIKey is CHKSKYTXPXYFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN/c1-9(13)10-4-6-11(7-5-10)12-3-2-8-14-12/h4-6,9,11-12,14H,2-3,7-8H2,1H3.
What are the key properties of 2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine?
2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine has a molecular weight of 195.28 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine is sourced from PubChem (CID 145012082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).