1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine

C13H20FN — CID 134316461

IUPAC1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine
SMILESC=CCC1C=CC(C(C)C(N)CF)=CC1
InChIInChI=1S/C13H20FN/c1-3-4-11-5-7-12(8-6-11)10(2)13(15)9-14/h3,5,7-8,10-11,13H,1,4,6,9,15H2,2H3
InChIKeyISVKIWLLSNIBII-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.00
Rot. Bonds5

About 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine

1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine (PubChem CID 134316461) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine
PubChem CID134316461
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine
SMILESC=CCC1C=CC(C(C)C(N)CF)=CC1
InChIInChI=1S/C13H20FN/c1-3-4-11-5-7-12(8-6-11)10(2)13(15)9-14/h3,5,7-8,10-11,13H,1,4,6,9,15H2,2H3
InChIKeyISVKIWLLSNIBII-UHFFFAOYSA-N
XLogP3.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-Cyclohexa-1,5-dien-1-ylpropan-2-amine
CID 53774715
6-Ethyl-1-fluorocyclohexa-2,4-dien-1-amine
CID 67374601
3-Fluoro-4-methyl-6-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 68028129
6-(2,2-Dimethylpropyl)-3-fluoro-4-methylcyclohexa-2,4-dien-1-amine
CID 68045081
3-Fluoro-6-methylcyclohexa-2,4-dien-1-amine
CID 68045101
4-Ethyl-6-fluoro-3-methylcyclohexa-2,4-dien-1-amine
CID 68084234
(1R)-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine
CID 68097553
2-Fluoro-5-methylcyclohexa-2,4-dien-1-amine
CID 68390722
6-Fluoro-6-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 68854686
1-[3-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine
CID 77408480
2-(4-Fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine
CID 89024296
2-(6-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine
CID 89093600

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine?
The IUPAC name of 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine (CID 134316461) is 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine.
What is the SMILES notation for 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine?
The canonical SMILES for 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine is C=CCC1C=CC(C(C)C(N)CF)=CC1.
What is the InChIKey of 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine?
The InChIKey is ISVKIWLLSNIBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN/c1-3-4-11-5-7-12(8-6-11)10(2)13(15)9-14/h3,5,7-8,10-11,13H,1,4,6,9,15H2,2H3.
What are the key properties of 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine?
1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine has a molecular weight of 209.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(4-prop-2-enylcyclohexa-1,5-dien-1-yl)butan-2-amine is sourced from PubChem (CID 134316461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).