1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine

C9H11F2NO — CID 163387766

IUPAC1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine
SMILESC=CCOC1C=CC(F)=CC1(N)F
InChIInChI=1S/C9H11F2NO/c1-2-5-13-8-4-3-7(10)6-9(8,11)12/h2-4,6,8H,1,5,12H2
InChIKeyQJNGPMDNIBORDY-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.61
Rot. Bonds3

About 1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine

1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine (PubChem CID 163387766) has the molecular formula C9H11F2NO and a molecular weight of 187.19 g/mol. Its IUPAC name is 1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine
PubChem CID163387766
Molecular FormulaC9H11F2NO
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine
SMILESC=CCOC1C=CC(F)=CC1(N)F
InChIInChI=1S/C9H11F2NO/c1-2-5-13-8-4-3-7(10)6-9(8,11)12/h2-4,6,8H,1,5,12H2
InChIKeyQJNGPMDNIBORDY-UHFFFAOYSA-N
XLogP1.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine (CID 163387766) is 1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine is C=CCOC1C=CC(F)=CC1(N)F.
What is the InChIKey of 1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine?
The InChIKey is QJNGPMDNIBORDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO/c1-2-5-13-8-4-3-7(10)6-9(8,11)12/h2-4,6,8H,1,5,12H2.
What are the key properties of 1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine?
1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine has a molecular weight of 187.19 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-6-prop-2-enoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 163387766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).