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

C12H20FN — CID 143631187

IUPAC4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine
SMILESCNC1=CCC(C(C)C(C)(C)F)C=C1
InChIInChI=1S/C12H20FN/c1-9(12(2,3)13)10-5-7-11(14-4)8-6-10/h5,7-10,14H,6H2,1-4H3
InChIKeyYGAISHXNHHIYII-UHFFFAOYSA-N
MW197.30 g/mol
LogP3.05
Rot. Bonds3

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

4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine (PubChem CID 143631187) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is 4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine
PubChem CID143631187
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine
SMILESCNC1=CCC(C(C)C(C)(C)F)C=C1
InChIInChI=1S/C12H20FN/c1-9(12(2,3)13)10-5-7-11(14-4)8-6-10/h5,7-10,14H,6H2,1-4H3
InChIKeyYGAISHXNHHIYII-UHFFFAOYSA-N
XLogP3.05
TPSA12.03 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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine (CID 143631187) is 4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine is CNC1=CCC(C(C)C(C)(C)F)C=C1.
What is the InChIKey of 4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is YGAISHXNHHIYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN/c1-9(12(2,3)13)10-5-7-11(14-4)8-6-10/h5,7-10,14H,6H2,1-4H3.
What are the key properties of 4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine?
4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 197.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-3-methylbutan-2-yl)-N-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 143631187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).