1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine

C14H22FN — CID 126727857

IUPAC1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine
SMILESCC(C)C1(C)C=C(F)C=C(N2CCCC2)C1
InChIInChI=1S/C14H22FN/c1-11(2)14(3)9-12(15)8-13(10-14)16-6-4-5-7-16/h8-9,11H,4-7,10H2,1-3H3
InChIKeyDJJQNMMEJYTLAT-UHFFFAOYSA-N
MW223.33 g/mol
LogP3.89
Rot. Bonds2

About 1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine

1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine (PubChem CID 126727857) has the molecular formula C14H22FN and a molecular weight of 223.33 g/mol. Its IUPAC name is 1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine
PubChem CID126727857
Molecular FormulaC14H22FN
Molecular Weight223.33 g/mol
Exact Mass223.17
IUPAC Name1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine
SMILESCC(C)C1(C)C=C(F)C=C(N2CCCC2)C1
InChIInChI=1S/C14H22FN/c1-11(2)14(3)9-12(15)8-13(10-14)16-6-4-5-7-16/h8-9,11H,4-7,10H2,1-3H3
InChIKeyDJJQNMMEJYTLAT-UHFFFAOYSA-N
XLogP3.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine?
The IUPAC name of 1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine (CID 126727857) is 1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine.
What is the SMILES notation for 1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine?
The canonical SMILES for 1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine is CC(C)C1(C)C=C(F)C=C(N2CCCC2)C1.
What is the InChIKey of 1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine?
The InChIKey is DJJQNMMEJYTLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN/c1-11(2)14(3)9-12(15)8-13(10-14)16-6-4-5-7-16/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine?
1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine has a molecular weight of 223.33 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methyl-5-propan-2-ylcyclohexa-1,3-dien-1-yl)pyrrolidine is sourced from PubChem (CID 126727857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).