4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine

C10H12F3NO — CID 167206623

IUPAC4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine
SMILESCC1C=CC(OCC(F)F)=CC(F)=C1N
InChIInChI=1S/C10H12F3NO/c1-6-2-3-7(15-5-9(12)13)4-8(11)10(6)14/h2-4,6,9H,5,14H2,1H3
InChIKeyDXGYCMZWUUASRD-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.50
Rot. Bonds3

About 4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine

4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine (PubChem CID 167206623) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine
PubChem CID167206623
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine
SMILESCC1C=CC(OCC(F)F)=CC(F)=C1N
InChIInChI=1S/C10H12F3NO/c1-6-2-3-7(15-5-9(12)13)4-8(11)10(6)14/h2-4,6,9H,5,14H2,1H3
InChIKeyDXGYCMZWUUASRD-UHFFFAOYSA-N
XLogP2.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine (CID 167206623) is 4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine is CC1C=CC(OCC(F)F)=CC(F)=C1N.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine?
The InChIKey is DXGYCMZWUUASRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-6-2-3-7(15-5-9(12)13)4-8(11)10(6)14/h2-4,6,9H,5,14H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine?
4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine has a molecular weight of 219.21 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2-fluoro-7-methylcyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 167206623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).