[5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine

C12H18F3NO — CID 163461887

IUPAC[5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine
SMILESCC(F)(F)CCOC1=CC=CC(CN)C1(C)F
InChIInChI=1S/C12H18F3NO/c1-11(13,14)6-7-17-10-5-3-4-9(8-16)12(10,2)15/h3-5,9H,6-8,16H2,1-2H3
InChIKeyBPHGIAUHMSSAAQ-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.81
Rot. Bonds5

About [5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine

[5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine (PubChem CID 163461887) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is [5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine.

Molecular Properties

Compound Name[5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine
PubChem CID163461887
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name[5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine
SMILESCC(F)(F)CCOC1=CC=CC(CN)C1(C)F
InChIInChI=1S/C12H18F3NO/c1-11(13,14)6-7-17-10-5-3-4-9(8-16)12(10,2)15/h3-5,9H,6-8,16H2,1-2H3
InChIKeyBPHGIAUHMSSAAQ-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine?
The IUPAC name of [5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine (CID 163461887) is [5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine.
What is the SMILES notation for [5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine?
The canonical SMILES for [5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine is CC(F)(F)CCOC1=CC=CC(CN)C1(C)F.
What is the InChIKey of [5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine?
The InChIKey is BPHGIAUHMSSAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-11(13,14)6-7-17-10-5-3-4-9(8-16)12(10,2)15/h3-5,9H,6-8,16H2,1-2H3.
What are the key properties of [5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine?
[5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine has a molecular weight of 249.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,3-difluorobutoxy)-6-fluoro-6-methylcyclohexa-2,4-dien-1-yl]methanamine is sourced from PubChem (CID 163461887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).