2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine

C23H36FN — CID 123157584

IUPAC2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine
SMILESCCCC1C=CC(C2CCNC2C2CCC(F)=C(C)C2)=CC1C(C)C
InChIInChI=1S/C23H36FN/c1-5-6-17-7-8-18(14-21(17)15(2)3)20-11-12-25-23(20)19-9-10-22(24)16(4)13-19/h7-8,14-15,17,19-21,23,25H,5-6,9-13H2,1-4H3
InChIKeyGQCOCAJEPGYZLF-UHFFFAOYSA-N
MW345.55 g/mol
LogP6.19
Rot. Bonds5

About 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine

2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine (PubChem CID 123157584) has the molecular formula C23H36FN and a molecular weight of 345.55 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine
PubChem CID123157584
Molecular FormulaC23H36FN
Molecular Weight345.55 g/mol
Exact Mass345.28
IUPAC Name2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine
SMILESCCCC1C=CC(C2CCNC2C2CCC(F)=C(C)C2)=CC1C(C)C
InChIInChI=1S/C23H36FN/c1-5-6-17-7-8-18(14-21(17)15(2)3)20-11-12-25-23(20)19-9-10-22(24)16(4)13-19/h7-8,14-15,17,19-21,23,25H,5-6,9-13H2,1-4H3
InChIKeyGQCOCAJEPGYZLF-UHFFFAOYSA-N
XLogP6.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2E,6Z)-8-(1,8a-dihydronaphthalen-1-ylmethyl)-N-ethyl-6-fluorodeca-2,6-diene-1,10-diamine
CID 60071983
(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-8-azabicyclo[3.2.1]octane
CID 70842087
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
8-(1,8a-dihydronaphthalen-1-ylmethyl)-N-ethyl-6-fluorodeca-2,6-diene-1,10-diamine
CID 72640803
cis-(1R,2R)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylcyclopentan-1-amine
CID 89089180
6-(4-Fluoro-5-methylcyclohex-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118448092
(3R)-2-cyclopropyl-4-[(4R)-4-fluorocyclohexen-1-yl]-3-methyl-1,2,3,7,8,8a-hexahydroquinoline
CID 122494798
2-(4-Fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine
CID 123169673
2-(3-Fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 123214823
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-diethylpyrrolidine
CID 123310293

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The IUPAC name of 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine (CID 123157584) is 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine.
What is the SMILES notation for 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The canonical SMILES for 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine is CCCC1C=CC(C2CCNC2C2CCC(F)=C(C)C2)=CC1C(C)C.
What is the InChIKey of 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The InChIKey is GQCOCAJEPGYZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN/c1-5-6-17-7-8-18(14-21(17)15(2)3)20-11-12-25-23(20)19-9-10-22(24)16(4)13-19/h7-8,14-15,17,19-21,23,25H,5-6,9-13H2,1-4H3.
What are the key properties of 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine?
2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine has a molecular weight of 345.55 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine is sourced from PubChem (CID 123157584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).