3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine

C17H27FN2 — CID 135225537

IUPAC3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine
SMILESC=CC1=CCC(C(C)C(CN2CCC(F)C2)NC)C=C1
InChIInChI=1S/C17H27FN2/c1-4-14-5-7-15(8-6-14)13(2)17(19-3)12-20-10-9-16(18)11-20/h4-7,13,15-17,19H,1,8-12H2,2-3H3
InChIKeyBJYUTCSYVONFLA-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.94
Rot. Bonds6

About 3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine

3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine (PubChem CID 135225537) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine
PubChem CID135225537
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC Name3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine
SMILESC=CC1=CCC(C(C)C(CN2CCC(F)C2)NC)C=C1
InChIInChI=1S/C17H27FN2/c1-4-14-5-7-15(8-6-14)13(2)17(19-3)12-20-10-9-16(18)11-20/h4-7,13,15-17,19H,1,8-12H2,2-3H3
InChIKeyBJYUTCSYVONFLA-UHFFFAOYSA-N
XLogP2.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine?
The IUPAC name of 3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine (CID 135225537) is 3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine.
What is the SMILES notation for 3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine?
The canonical SMILES for 3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine is C=CC1=CCC(C(C)C(CN2CCC(F)C2)NC)C=C1.
What is the InChIKey of 3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine?
The InChIKey is BJYUTCSYVONFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-4-14-5-7-15(8-6-14)13(2)17(19-3)12-20-10-9-16(18)11-20/h4-7,13,15-17,19H,1,8-12H2,2-3H3.
What are the key properties of 3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine?
3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine has a molecular weight of 278.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine is sourced from PubChem (CID 135225537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).