1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine

C12H20FN — CID 142905008

IUPAC1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine
SMILESCCCC(N)C1=C(F)C=CC(C)C1C
InChIInChI=1S/C12H20FN/c1-4-5-11(14)12-9(3)8(2)6-7-10(12)13/h6-9,11H,4-5,14H2,1-3H3
InChIKeyIIIJBQFYEOTHHY-UHFFFAOYSA-N
MW197.30 g/mol
LogP3.18
Rot. Bonds3

About 1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine

1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine (PubChem CID 142905008) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is 1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine.

Molecular Properties

Compound Name1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine
PubChem CID142905008
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine
SMILESCCCC(N)C1=C(F)C=CC(C)C1C
InChIInChI=1S/C12H20FN/c1-4-5-11(14)12-9(3)8(2)6-7-10(12)13/h6-9,11H,4-5,14H2,1-3H3
InChIKeyIIIJBQFYEOTHHY-UHFFFAOYSA-N
XLogP3.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine?
The IUPAC name of 1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine (CID 142905008) is 1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine.
What is the SMILES notation for 1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine?
The canonical SMILES for 1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine is CCCC(N)C1=C(F)C=CC(C)C1C.
What is the InChIKey of 1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine?
The InChIKey is IIIJBQFYEOTHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN/c1-4-5-11(14)12-9(3)8(2)6-7-10(12)13/h6-9,11H,4-5,14H2,1-3H3.
What are the key properties of 1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine?
1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine has a molecular weight of 197.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5,6-dimethylcyclohexa-1,3-dien-1-yl)butan-1-amine is sourced from PubChem (CID 142905008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).