6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine

C7H8ClF2N — CID 23345312

IUPAC6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine
SMILESCNC1C(F)=CC=CC1(F)Cl
InChIInChI=1S/C7H8ClF2N/c1-11-6-5(9)3-2-4-7(6,8)10/h2-4,6,11H,1H3
InChIKeyCEUMGVZWTKKNQM-UHFFFAOYSA-N
MW179.60 g/mol
LogP1.90
Rot. Bonds1

About 6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine

6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine (PubChem CID 23345312) has the molecular formula C7H8ClF2N and a molecular weight of 179.60 g/mol. Its IUPAC name is 6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine
PubChem CID23345312
Molecular FormulaC7H8ClF2N
Molecular Weight179.60 g/mol
Exact Mass179.03
IUPAC Name6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine
SMILESCNC1C(F)=CC=CC1(F)Cl
InChIInChI=1S/C7H8ClF2N/c1-11-6-5(9)3-2-4-7(6,8)10/h2-4,6,11H,1H3
InChIKeyCEUMGVZWTKKNQM-UHFFFAOYSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.60
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine (CID 23345312) is 6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine is CNC1C(F)=CC=CC1(F)Cl.
What is the InChIKey of 6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is CEUMGVZWTKKNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF2N/c1-11-6-5(9)3-2-4-7(6,8)10/h2-4,6,11H,1H3.
What are the key properties of 6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine?
6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 179.60 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,6-difluoro-N-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 23345312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).