3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine

C8H9ClFN3 — CID 163793672

IUPAC3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine
SMILESCN(C)C1=C(F)C(Cl)C(=[N+]=[N-])C=C1
InChIInChI=1S/C8H9ClFN3/c1-13(2)6-4-3-5(12-11)7(9)8(6)10/h3-4,7H,1-2H3
InChIKeyMYYPDEDNEHOMQQ-UHFFFAOYSA-N
MW201.63 g/mol
LogP1.58
Rot. Bonds1

About 3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine

3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine (PubChem CID 163793672) has the molecular formula C8H9ClFN3 and a molecular weight of 201.63 g/mol. Its IUPAC name is 3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine
PubChem CID163793672
Molecular FormulaC8H9ClFN3
Molecular Weight201.63 g/mol
Exact Mass201.05
IUPAC Name3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine
SMILESCN(C)C1=C(F)C(Cl)C(=[N+]=[N-])C=C1
InChIInChI=1S/C8H9ClFN3/c1-13(2)6-4-3-5(12-11)7(9)8(6)10/h3-4,7H,1-2H3
InChIKeyMYYPDEDNEHOMQQ-UHFFFAOYSA-N
XLogP1.58
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-diazo-N,N-diethyl-2-fluorocyclohexa-1,5-dien-1-amine
CID 154324912
2-chloro-4-diazo-3-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 164143071
2-chloro-4-diazo-N,N-diethylcyclohexa-1,5-dien-1-amine
CID 18697472
6-chloro-4-diazo-N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 19099209
5-chloro-4-diazo-N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 20489882
5-chloro-6-diazo-N,N-dimethylcyclohexa-1,3-dien-1-amine
CID 88693510
2-chloro-4-diazo-N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 154101955
zinc;2-chloro-4-diazo-N,N-dimethylcyclohexa-1,5-dien-1-amine;dichloride
CID 161833861
2,3-dichloro-4-diazo-N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 163954693
2-chloro-4-diazo-N,N-dimethylcyclohexa-1,5-dien-1-amine;hydrochloride
CID 177717338
2-bromo-3-chloro-4-diazo-N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 177722196

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine (CID 163793672) is 3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine is CN(C)C1=C(F)C(Cl)C(=[N+]=[N-])C=C1.
What is the InChIKey of 3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine?
The InChIKey is MYYPDEDNEHOMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3/c1-13(2)6-4-3-5(12-11)7(9)8(6)10/h3-4,7H,1-2H3.
What are the key properties of 3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine?
3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine has a molecular weight of 201.63 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-diazo-2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 163793672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).