2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine

C13H13F2NO — CID 172849947

IUPAC2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine
SMILESCOC1(F)CC(c2ccccc2)=CC(F)=C1N
InChIInChI=1S/C13H13F2NO/c1-17-13(15)8-10(7-11(14)12(13)16)9-5-3-2-4-6-9/h2-7H,8,16H2,1H3
InChIKeyXXVOSFFMYWWAOV-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.93
Rot. Bonds2

About 2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine

2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine (PubChem CID 172849947) has the molecular formula C13H13F2NO and a molecular weight of 237.25 g/mol. Its IUPAC name is 2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine
PubChem CID172849947
Molecular FormulaC13H13F2NO
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine
SMILESCOC1(F)CC(c2ccccc2)=CC(F)=C1N
InChIInChI=1S/C13H13F2NO/c1-17-13(15)8-10(7-11(14)12(13)16)9-5-3-2-4-6-9/h2-7H,8,16H2,1H3
InChIKeyXXVOSFFMYWWAOV-UHFFFAOYSA-N
XLogP2.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine (CID 172849947) is 2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine is COC1(F)CC(c2ccccc2)=CC(F)=C1N.
What is the InChIKey of 2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine?
The InChIKey is XXVOSFFMYWWAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO/c1-17-13(15)8-10(7-11(14)12(13)16)9-5-3-2-4-6-9/h2-7H,8,16H2,1H3.
What are the key properties of 2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine?
2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine has a molecular weight of 237.25 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-6-methoxy-4-phenylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 172849947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).