2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine

C13H21F2N — CID 129304305

IUPAC2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine
SMILESCC1C=C(CC2CC(F)(F)C2)CC1CCN
InChIInChI=1S/C13H21F2N/c1-9-4-10(6-12(9)2-3-16)5-11-7-13(14,15)8-11/h4,9,11-12H,2-3,5-8,16H2,1H3
InChIKeyRSZPXQKWAANFGY-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.35
Rot. Bonds4

About 2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine

2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine (PubChem CID 129304305) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine
PubChem CID129304305
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Name2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine
SMILESCC1C=C(CC2CC(F)(F)C2)CC1CCN
InChIInChI=1S/C13H21F2N/c1-9-4-10(6-12(9)2-3-16)5-11-7-13(14,15)8-11/h4,9,11-12H,2-3,5-8,16H2,1H3
InChIKeyRSZPXQKWAANFGY-UHFFFAOYSA-N
XLogP3.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(Cyclopenten-1-yl)-1-fluoro-3-methylpentan-2-amine
CID 91802558
2,6-Diethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)cyclohex-3-en-1-amine
CID 123409973
6-ethyl-2-methyl-4-[(3R)-1,1,1,2,3-pentafluorobutan-2-yl]cyclohex-3-en-1-amine
CID 129016724
8-(3,3-Difluorocyclobutyl)-4-methyl-6-methylideneoctan-2-amine
CID 129066497
[(1S,5R,6S)-6-ethyl-3-[(1-fluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine
CID 129304379
4-(3,3-Difluoro-2-methylpropyl)cyclohept-4-en-1-amine
CID 134430014
(E)-6,11-diethyl-1,1,1-trifluoro-8-methyltridec-8-en-3-amine
CID 143703538
[(1R,5R,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]methanamine
CID 145337599
(7E,9E)-10,11-difluoro-2,3,7-trimethyl-5-(5-methylhexan-3-yl)undeca-7,9-dien-1-amine
CID 146492450
(Z)-7-ethyl-9-fluoro-6-methylnon-7-en-1-amine
CID 166823962
[6-methyl-4-[(Z)-2-prop-1-enylidene-5-(trifluoromethyl)hept-3-enyl]cyclohex-3-en-1-yl]methanamine
CID 174195980
6-Propan-2-yl-3-(trifluoromethyl)cyclohex-3-en-1-amine
CID 178113924

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine?
The IUPAC name of 2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine (CID 129304305) is 2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine is CC1C=C(CC2CC(F)(F)C2)CC1CCN.
What is the InChIKey of 2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine?
The InChIKey is RSZPXQKWAANFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N/c1-9-4-10(6-12(9)2-3-16)5-11-7-13(14,15)8-11/h4,9,11-12H,2-3,5-8,16H2,1H3.
What are the key properties of 2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine?
2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine has a molecular weight of 229.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3-difluorocyclobutyl)methyl]-2-methylcyclopent-3-en-1-yl]ethanamine is sourced from PubChem (CID 129304305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).