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

C11H18FN — CID 134316623

IUPAC1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine
SMILESCC1C=CC(C(C)C(N)CF)=CC1
InChIInChI=1S/C11H18FN/c1-8-3-5-10(6-4-8)9(2)11(13)7-12/h3,5-6,8-9,11H,4,7,13H2,1-2H3
InChIKeyWSUMWBAQQNLSCV-UHFFFAOYSA-N
MW183.27 g/mol
LogP2.44
Rot. Bonds3

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

1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine (PubChem CID 134316623) has the molecular formula C11H18FN and a molecular weight of 183.27 g/mol. Its IUPAC name is 1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine
PubChem CID134316623
Molecular FormulaC11H18FN
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine
SMILESCC1C=CC(C(C)C(N)CF)=CC1
InChIInChI=1S/C11H18FN/c1-8-3-5-10(6-4-8)9(2)11(13)7-12/h3,5-6,8-9,11H,4,7,13H2,1-2H3
InChIKeyWSUMWBAQQNLSCV-UHFFFAOYSA-N
XLogP2.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine?
The IUPAC name of 1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine (CID 134316623) is 1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine.
What is the SMILES notation for 1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine?
The canonical SMILES for 1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine is CC1C=CC(C(C)C(N)CF)=CC1.
What is the InChIKey of 1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine?
The InChIKey is WSUMWBAQQNLSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN/c1-8-3-5-10(6-4-8)9(2)11(13)7-12/h3,5-6,8-9,11H,4,7,13H2,1-2H3.
What are the key properties of 1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine?
1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine has a molecular weight of 183.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(4-methylcyclohexa-1,5-dien-1-yl)butan-2-amine is sourced from PubChem (CID 134316623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).