1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole

C14H17F2N — CID 172803019

IUPAC1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole
SMILESCCc1ccc(CC)n1C1=CC=CCC1(F)F
InChIInChI=1S/C14H17F2N/c1-3-11-8-9-12(4-2)17(11)13-7-5-6-10-14(13,15)16/h5-9H,3-4,10H2,1-2H3
InChIKeyIQTVQCNHEYXKNR-UHFFFAOYSA-N
MW237.29 g/mol
LogP4.05
Rot. Bonds3

About 1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole

1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole (PubChem CID 172803019) has the molecular formula C14H17F2N and a molecular weight of 237.29 g/mol. Its IUPAC name is 1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole.

Molecular Properties

Compound Name1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole
PubChem CID172803019
Molecular FormulaC14H17F2N
Molecular Weight237.29 g/mol
Exact Mass237.13
IUPAC Name1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole
SMILESCCc1ccc(CC)n1C1=CC=CCC1(F)F
InChIInChI=1S/C14H17F2N/c1-3-11-8-9-12(4-2)17(11)13-7-5-6-10-14(13,15)16/h5-9H,3-4,10H2,1-2H3
InChIKeyIQTVQCNHEYXKNR-UHFFFAOYSA-N
XLogP4.05
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole?
The IUPAC name of 1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole (CID 172803019) is 1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole.
What is the SMILES notation for 1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole?
The canonical SMILES for 1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole is CCc1ccc(CC)n1C1=CC=CCC1(F)F.
What is the InChIKey of 1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole?
The InChIKey is IQTVQCNHEYXKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N/c1-3-11-8-9-12(4-2)17(11)13-7-5-6-10-14(13,15)16/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole?
1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole has a molecular weight of 237.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-difluorocyclohexa-1,3-dien-1-yl)-2,5-diethylpyrrole is sourced from PubChem (CID 172803019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).