(2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine

C8H11F2NO — CID 90022615

IUPAC(2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine
SMILESCOC1(F)C=CC(CN)=C(F)C1
InChIInChI=1S/C8H11F2NO/c1-12-8(10)3-2-6(5-11)7(9)4-8/h2-3H,4-5,11H2,1H3
InChIKeyYXBWPEUSCSISTB-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.44
Rot. Bonds2

About (2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine

(2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine (PubChem CID 90022615) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is (2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine.

Molecular Properties

Compound Name(2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine
PubChem CID90022615
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine
SMILESCOC1(F)C=CC(CN)=C(F)C1
InChIInChI=1S/C8H11F2NO/c1-12-8(10)3-2-6(5-11)7(9)4-8/h2-3H,4-5,11H2,1H3
InChIKeyYXBWPEUSCSISTB-UHFFFAOYSA-N
XLogP1.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine?
The IUPAC name of (2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine (CID 90022615) is (2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine.
What is the SMILES notation for (2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine?
The canonical SMILES for (2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine is COC1(F)C=CC(CN)=C(F)C1.
What is the InChIKey of (2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine?
The InChIKey is YXBWPEUSCSISTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO/c1-12-8(10)3-2-6(5-11)7(9)4-8/h2-3H,4-5,11H2,1H3.
What are the key properties of (2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine?
(2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine has a molecular weight of 175.18 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-4-methoxycyclohexa-1,5-dien-1-yl)methanamine is sourced from PubChem (CID 90022615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).