5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine

C13H21FN2 — CID 134386250

IUPAC5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine
SMILESCNC1CC(C2(C)C=CC=C(F)C2)N(C)C1
InChIInChI=1S/C13H21FN2/c1-13(6-4-5-10(14)8-13)12-7-11(15-2)9-16(12)3/h4-6,11-12,15H,7-9H2,1-3H3
InChIKeyBHGOMHMAIACWSP-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.10
Rot. Bonds2

About 5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine

5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine (PubChem CID 134386250) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine
PubChem CID134386250
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine
SMILESCNC1CC(C2(C)C=CC=C(F)C2)N(C)C1
InChIInChI=1S/C13H21FN2/c1-13(6-4-5-10(14)8-13)12-7-11(15-2)9-16(12)3/h4-6,11-12,15H,7-9H2,1-3H3
InChIKeyBHGOMHMAIACWSP-UHFFFAOYSA-N
XLogP2.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-2-[(1S)-2,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine
CID 126665135
(2R,4S)-2-(2,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126666417
(2R,4S)-2-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126666445
(2R,4S)-4-fluoro-2-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
CID 126666986
(2R,4S)-4-fluoro-2-[(1S)-2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidine
CID 126666995
(2R,4S)-2-(2,3-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126667011
(2R)-2-(2,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
CID 126667124
3-(4-ethenylcyclohexa-2,4-dien-1-yl)-1-(3-fluoropyrrolidin-1-yl)-N-methylbutan-2-amine
CID 135225537
(2R,4S)-4-fluoro-2-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
CID 138701560
(2R)-2-[4-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]pyrrolidine
CID 145011998
2-[4-(1-Fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine
CID 145012082
(2S,5R)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-5-propan-2-ylpyrrolidine
CID 146633880

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine?
The IUPAC name of 5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine (CID 134386250) is 5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine?
The canonical SMILES for 5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine is CNC1CC(C2(C)C=CC=C(F)C2)N(C)C1.
What is the InChIKey of 5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine?
The InChIKey is BHGOMHMAIACWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-13(6-4-5-10(14)8-13)12-7-11(15-2)9-16(12)3/h4-6,11-12,15H,7-9H2,1-3H3.
What are the key properties of 5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine?
5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine has a molecular weight of 224.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-N,1-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 134386250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).