3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine

C11H19FN2 — CID 70092247

IUPAC3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine
SMILESCC1(F)C=CC(CC(C)(N)CN)=CC1
InChIInChI=1S/C11H19FN2/c1-10(12)5-3-9(4-6-10)7-11(2,14)8-13/h3-5H,6-8,13-14H2,1-2H3
InChIKeyVMBKFSYZTYRQOZ-UHFFFAOYSA-N
MW198.28 g/mol
LogP1.67
Rot. Bonds3

About 3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine

3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine (PubChem CID 70092247) has the molecular formula C11H19FN2 and a molecular weight of 198.28 g/mol. Its IUPAC name is 3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine
PubChem CID70092247
Molecular FormulaC11H19FN2
Molecular Weight198.28 g/mol
Exact Mass198.15
IUPAC Name3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine
SMILESCC1(F)C=CC(CC(C)(N)CN)=CC1
InChIInChI=1S/C11H19FN2/c1-10(12)5-3-9(4-6-10)7-11(2,14)8-13/h3-5H,6-8,13-14H2,1-2H3
InChIKeyVMBKFSYZTYRQOZ-UHFFFAOYSA-N
XLogP1.67
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine?
The IUPAC name of 3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine (CID 70092247) is 3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine.
What is the SMILES notation for 3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine?
The canonical SMILES for 3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine is CC1(F)C=CC(CC(C)(N)CN)=CC1.
What is the InChIKey of 3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine?
The InChIKey is VMBKFSYZTYRQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2/c1-10(12)5-3-9(4-6-10)7-11(2,14)8-13/h3-5H,6-8,13-14H2,1-2H3.
What are the key properties of 3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine?
3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine has a molecular weight of 198.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-2-methylpropane-1,2-diamine is sourced from PubChem (CID 70092247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).