(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine

C13H20FN — CID 70867666

IUPAC(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
SMILESCC1=C(F)CC(C[C@@H]2CC(C)CN2)C=C1
InChIInChI=1S/C13H20FN/c1-9-5-12(15-8-9)6-11-4-3-10(2)13(14)7-11/h3-4,9,11-12,15H,5-8H2,1-2H3/t9?,11?,12-/m0/s1
InChIKeyJKQWDXXJZXEMCI-NHNAUAITSA-N
MW209.31 g/mol
LogP3.19
Rot. Bonds2

About (2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine

(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine (PubChem CID 70867666) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is (2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine.

Molecular Properties

Compound Name(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
PubChem CID70867666
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
SMILESCC1=C(F)CC(C[C@@H]2CC(C)CN2)C=C1
InChIInChI=1S/C13H20FN/c1-9-5-12(15-8-9)6-11-4-3-10(2)13(14)7-11/h3-4,9,11-12,15H,5-8H2,1-2H3/t9?,11?,12-/m0/s1
InChIKeyJKQWDXXJZXEMCI-NHNAUAITSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
Hexahydrocyclopentaindole
CID 68427717
Hexahydrocycloheptindole
CID 129779532
(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
(2R)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 68112155
(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine
CID 70814158
3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-8-azabicyclo[3.2.1]octane
CID 70842087
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane
CID 88877714

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine?
The IUPAC name of (2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine (CID 70867666) is (2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine.
What is the SMILES notation for (2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine?
The canonical SMILES for (2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine is CC1=C(F)CC(C[C@@H]2CC(C)CN2)C=C1.
What is the InChIKey of (2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine?
The InChIKey is JKQWDXXJZXEMCI-NHNAUAITSA-N. The full InChI is InChI=1S/C13H20FN/c1-9-5-12(15-8-9)6-11-4-3-10(2)13(14)7-11/h3-4,9,11-12,15H,5-8H2,1-2H3/t9?,11?,12-/m0/s1.
What are the key properties of (2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine?
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine has a molecular weight of 209.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine is sourced from PubChem (CID 70867666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).