3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine

C11H16FN — CID 154434228

IUPAC3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
SMILESCC1(F)C=CC=CC1C1CCNC1
InChIInChI=1S/C11H16FN/c1-11(12)6-3-2-4-10(11)9-5-7-13-8-9/h2-4,6,9-10,13H,5,7-8H2,1H3
InChIKeyCLMKFVYDOQQXRY-UHFFFAOYSA-N
MW181.25 g/mol
LogP2.07
Rot. Bonds1

About 3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine

3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine (PubChem CID 154434228) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
PubChem CID154434228
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
SMILESCC1(F)C=CC=CC1C1CCNC1
InChIInChI=1S/C11H16FN/c1-11(12)6-3-2-4-10(11)9-5-7-13-8-9/h2-4,6,9-10,13H,5,7-8H2,1H3
InChIKeyCLMKFVYDOQQXRY-UHFFFAOYSA-N
XLogP2.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,3a,4,7,7a-Hexahydro-1H-isoindole
CID 20521863
2,3,3a,4,7,7a-hexahydro-1H-isoindole hydrochloride
CID 84818734
4b,8a,9,9a-tetrahydro-4aH-carbazole
CID 20247922
cis-2,3,3a,4,7,7a-Hexahydro-1h-isoindole
CID 16765331
3a,4,7,7a-Tetrahydroisoindoline, trans-
CID 28665047
(4R)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine
CID 66694342
(2S,4R)-4-fluoro-2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 66695539
1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine
CID 70814158
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
4-fluoro-2,3,3a,7a-tetrahydro-1H-isoindole
CID 89117890
(Z)-N-ethyl-2-[(2S)-2-fluoropentan-3-yl]pent-3-en-1-amine
CID 90261572

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The IUPAC name of 3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine (CID 154434228) is 3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine.
What is the SMILES notation for 3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The canonical SMILES for 3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine is CC1(F)C=CC=CC1C1CCNC1.
What is the InChIKey of 3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The InChIKey is CLMKFVYDOQQXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN/c1-11(12)6-3-2-4-10(11)9-5-7-13-8-9/h2-4,6,9-10,13H,5,7-8H2,1H3.
What are the key properties of 3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine has a molecular weight of 181.25 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidine is sourced from PubChem (CID 154434228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).