1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine

C16H20FN — CID 144839949

IUPAC1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine
SMILESC=C(F)/C=c1/ccc(N2CCC(C)C2)c/c1=C/C
InChIInChI=1S/C16H20FN/c1-4-14-10-16(18-8-7-12(2)11-18)6-5-15(14)9-13(3)17/h4-6,9-10,12H,3,7-8,11H2,1-2H3/b14-4-,15-9-
InChIKeyDGXCSEADBZXTFK-QECZMPKESA-N
MW245.34 g/mol
LogP2.60
Rot. Bonds2

About 1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine

1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine (PubChem CID 144839949) has the molecular formula C16H20FN and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine
PubChem CID144839949
Molecular FormulaC16H20FN
Molecular Weight245.34 g/mol
Exact Mass245.16
IUPAC Name1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine
SMILESC=C(F)/C=c1/ccc(N2CCC(C)C2)c/c1=C/C
InChIInChI=1S/C16H20FN/c1-4-14-10-16(18-8-7-12(2)11-18)6-5-15(14)9-13(3)17/h4-6,9-10,12H,3,7-8,11H2,1-2H3/b14-4-,15-9-
InChIKeyDGXCSEADBZXTFK-QECZMPKESA-N
XLogP2.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine?
The IUPAC name of 1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine (CID 144839949) is 1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine?
The canonical SMILES for 1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine is C=C(F)/C=c1/ccc(N2CCC(C)C2)c/c1=C/C.
What is the InChIKey of 1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine?
The InChIKey is DGXCSEADBZXTFK-QECZMPKESA-N. The full InChI is InChI=1S/C16H20FN/c1-4-14-10-16(18-8-7-12(2)11-18)6-5-15(14)9-13(3)17/h4-6,9-10,12H,3,7-8,11H2,1-2H3/b14-4-,15-9-.
What are the key properties of 1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine?
1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine has a molecular weight of 245.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,4Z)-3-ethylidene-4-(2-fluoroprop-2-enylidene)cyclohexa-1,5-dien-1-yl]-3-methylpyrrolidine is sourced from PubChem (CID 144839949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).