3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine

C9H13ClFNO — CID 22420753

IUPAC3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine
SMILESCCCOC1(Cl)C=CC(F)C(N)=C1
InChIInChI=1S/C9H13ClFNO/c1-2-5-13-9(10)4-3-7(11)8(12)6-9/h3-4,6-7H,2,5,12H2,1H3
InChIKeyZQLJCAZMWFZNES-UHFFFAOYSA-N
MW205.66 g/mol
LogP2.10
Rot. Bonds3

About 3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine

3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine (PubChem CID 22420753) has the molecular formula C9H13ClFNO and a molecular weight of 205.66 g/mol. Its IUPAC name is 3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine.

Molecular Properties

Compound Name3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine
PubChem CID22420753
Molecular FormulaC9H13ClFNO
Molecular Weight205.66 g/mol
Exact Mass205.07
IUPAC Name3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine
SMILESCCCOC1(Cl)C=CC(F)C(N)=C1
InChIInChI=1S/C9H13ClFNO/c1-2-5-13-9(10)4-3-7(11)8(12)6-9/h3-4,6-7H,2,5,12H2,1H3
InChIKeyZQLJCAZMWFZNES-UHFFFAOYSA-N
XLogP2.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.66
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine?
The IUPAC name of 3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine (CID 22420753) is 3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine.
What is the SMILES notation for 3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine?
The canonical SMILES for 3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine is CCCOC1(Cl)C=CC(F)C(N)=C1.
What is the InChIKey of 3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine?
The InChIKey is ZQLJCAZMWFZNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFNO/c1-2-5-13-9(10)4-3-7(11)8(12)6-9/h3-4,6-7H,2,5,12H2,1H3.
What are the key properties of 3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine?
3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine has a molecular weight of 205.66 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-3-propoxycyclohexa-1,4-dien-1-amine is sourced from PubChem (CID 22420753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).