5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine

C13H14FNO — CID 69130717

IUPAC5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine
SMILESCOC1(F)CC(N)=CC=C1c1ccccc1
InChIInChI=1S/C13H14FNO/c1-16-13(14)9-11(15)7-8-12(13)10-5-3-2-4-6-10/h2-8H,9,15H2,1H3
InChIKeyVVBIJCJWOCGLHL-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.63
Rot. Bonds2

About 5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine

5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine (PubChem CID 69130717) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine
PubChem CID69130717
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine
SMILESCOC1(F)CC(N)=CC=C1c1ccccc1
InChIInChI=1S/C13H14FNO/c1-16-13(14)9-11(15)7-8-12(13)10-5-3-2-4-6-10/h2-8H,9,15H2,1H3
InChIKeyVVBIJCJWOCGLHL-UHFFFAOYSA-N
XLogP2.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine (CID 69130717) is 5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine is COC1(F)CC(N)=CC=C1c1ccccc1.
What is the InChIKey of 5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine?
The InChIKey is VVBIJCJWOCGLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-16-13(14)9-11(15)7-8-12(13)10-5-3-2-4-6-10/h2-8H,9,15H2,1H3.
What are the key properties of 5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine?
5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine has a molecular weight of 219.26 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-methoxy-4-phenylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 69130717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).