3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol

C12H18FNO — CID 166168729

IUPAC3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol
SMILESCC1(F)C=CC(O)=CC(NC(C)(C)C)=C1
InChIInChI=1S/C12H18FNO/c1-11(2,3)14-9-7-10(15)5-6-12(4,13)8-9/h5-8,14-15H,1-4H3
InChIKeySTVUNQCENUBBBW-UHFFFAOYSA-N
MW211.28 g/mol
LogP3.00
Rot. Bonds1

About 3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol

3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol (PubChem CID 166168729) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol
PubChem CID166168729
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol
SMILESCC1(F)C=CC(O)=CC(NC(C)(C)C)=C1
InChIInChI=1S/C12H18FNO/c1-11(2,3)14-9-7-10(15)5-6-12(4,13)8-9/h5-8,14-15H,1-4H3
InChIKeySTVUNQCENUBBBW-UHFFFAOYSA-N
XLogP3.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol (CID 166168729) is 3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol is CC1(F)C=CC(O)=CC(NC(C)(C)C)=C1.
What is the InChIKey of 3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol?
The InChIKey is STVUNQCENUBBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-11(2,3)14-9-7-10(15)5-6-12(4,13)8-9/h5-8,14-15H,1-4H3.
What are the key properties of 3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol?
3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol has a molecular weight of 211.28 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-5-fluoro-5-methylcyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 166168729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).