3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine

C15H23F4NO — CID 143151030

IUPAC3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine
SMILESCCCN(C)CCC(C)C1=C(F)C(OC(F)(F)F)=CCC1
InChIInChI=1S/C15H23F4NO/c1-4-9-20(3)10-8-11(2)12-6-5-7-13(14(12)16)21-15(17,18)19/h7,11H,4-6,8-10H2,1-3H3
InChIKeyRWPONKQFHOVLFT-UHFFFAOYSA-N
MW309.35 g/mol
LogP4.79
Rot. Bonds7

About 3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine

3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine (PubChem CID 143151030) has the molecular formula C15H23F4NO and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine
PubChem CID143151030
Molecular FormulaC15H23F4NO
Molecular Weight309.35 g/mol
Exact Mass309.17
IUPAC Name3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine
SMILESCCCN(C)CCC(C)C1=C(F)C(OC(F)(F)F)=CCC1
InChIInChI=1S/C15H23F4NO/c1-4-9-20(3)10-8-11(2)12-6-5-7-13(14(12)16)21-15(17,18)19/h7,11H,4-6,8-10H2,1-3H3
InChIKeyRWPONKQFHOVLFT-UHFFFAOYSA-N
XLogP4.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine (CID 143151030) is 3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine is CCCN(C)CCC(C)C1=C(F)C(OC(F)(F)F)=CCC1.
What is the InChIKey of 3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine?
The InChIKey is RWPONKQFHOVLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F4NO/c1-4-9-20(3)10-8-11(2)12-6-5-7-13(14(12)16)21-15(17,18)19/h7,11H,4-6,8-10H2,1-3H3.
What are the key properties of 3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine?
3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine has a molecular weight of 309.35 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-N-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 143151030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).