(4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium

C6H5ClFN2+ — CID 142587566

IUPAC(4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium
SMILES[H]/N=C1\C=C(Cl)C(F)=CC1=[NH2+]
InChIInChI=1S/C6H4ClFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H/p+1/b9-5+,10-6?
InChIKeyLLSBLUOBCCHJBV-IIWBTEQSSA-O
MW159.57 g/mol
LogP0.20
Rot. Bonds

About (4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium

(4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium (PubChem CID 142587566) has the molecular formula C6H5ClFN2+ and a molecular weight of 159.57 g/mol. Its IUPAC name is (4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium.

Molecular Properties

Compound Name(4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium
PubChem CID142587566
Molecular FormulaC6H5ClFN2+
Molecular Weight159.57 g/mol
Exact Mass159.01
IUPAC Name(4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium
SMILES[H]/N=C1\C=C(Cl)C(F)=CC1=[NH2+]
InChIInChI=1S/C6H4ClFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H/p+1/b9-5+,10-6?
InChIKeyLLSBLUOBCCHJBV-IIWBTEQSSA-O
XLogP0.20
TPSA49.44 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.57
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium?
The IUPAC name of (4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium (CID 142587566) is (4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium.
What is the SMILES notation for (4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium?
The canonical SMILES for (4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium is [H]/N=C1\C=C(Cl)C(F)=CC1=[NH2+].
What is the InChIKey of (4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium?
The InChIKey is LLSBLUOBCCHJBV-IIWBTEQSSA-O. The full InChI is InChI=1S/C6H4ClFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H/p+1/b9-5+,10-6?.
What are the key properties of (4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium?
(4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium has a molecular weight of 159.57 g/mol, XLogP of 0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)azanium is sourced from PubChem (CID 142587566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).