[2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine

C9H13F2NO — CID 155485613

IUPAC[2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine
SMILESCOCC1=C(F)C(CN)CC=C1F
InChIInChI=1S/C9H13F2NO/c1-13-5-7-8(10)3-2-6(4-12)9(7)11/h3,6H,2,4-5,12H2,1H3
InChIKeyFZOWRSBMANCIMC-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.69
Rot. Bonds3

About [2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine

[2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine (PubChem CID 155485613) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is [2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine.

Molecular Properties

Compound Name[2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine
PubChem CID155485613
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name[2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine
SMILESCOCC1=C(F)C(CN)CC=C1F
InChIInChI=1S/C9H13F2NO/c1-13-5-7-8(10)3-2-6(4-12)9(7)11/h3,6H,2,4-5,12H2,1H3
InChIKeyFZOWRSBMANCIMC-UHFFFAOYSA-N
XLogP1.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine?
The IUPAC name of [2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine (CID 155485613) is [2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine.
What is the SMILES notation for [2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine?
The canonical SMILES for [2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine is COCC1=C(F)C(CN)CC=C1F.
What is the InChIKey of [2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine?
The InChIKey is FZOWRSBMANCIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-13-5-7-8(10)3-2-6(4-12)9(7)11/h3,6H,2,4-5,12H2,1H3.
What are the key properties of [2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine?
[2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine has a molecular weight of 189.20 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-difluoro-3-(methoxymethyl)cyclohexa-2,4-dien-1-yl]methanamine is sourced from PubChem (CID 155485613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).