4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine

C9H10ClFN4 — CID 139945187

IUPAC4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine
SMILESNc1cc(NC2=NCCN2)c(Cl)cc1F
InChIInChI=1S/C9H10ClFN4/c10-5-3-6(11)7(12)4-8(5)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)
InChIKeyMRLDBJSTDJNJKM-UHFFFAOYSA-N
MW228.66 g/mol
LogP1.43
Rot. Bonds1

About 4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine

4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine (PubChem CID 139945187) has the molecular formula C9H10ClFN4 and a molecular weight of 228.66 g/mol. Its IUPAC name is 4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine
PubChem CID139945187
Molecular FormulaC9H10ClFN4
Molecular Weight228.66 g/mol
Exact Mass228.06
IUPAC Name4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine
SMILESNc1cc(NC2=NCCN2)c(Cl)cc1F
InChIInChI=1S/C9H10ClFN4/c10-5-3-6(11)7(12)4-8(5)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)
InChIKeyMRLDBJSTDJNJKM-UHFFFAOYSA-N
XLogP1.43
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine
CID 138491779
2-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine
CID 125427077
4-bromo-6-chloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)-2-fluorobenzene-1,3-diamine
CID 139945191
N-(2-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 5242373
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid
CID 155256199
N-(2-bromo-6-chloro-4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 107611250
N-(2-bromo-3-chloro-5-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 59922089
N-(5-bromo-4-fluoro-2-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 107591814
2,4-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine;2,4-dichloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,3-diamine;dihydrochloride
CID 173410610
N-(2-fluoro-5-methoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 114400318
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)
CID 155256122
N-(2,6-di(18F)fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 46851240

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine (CID 139945187) is 4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine is Nc1cc(NC2=NCCN2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine?
The InChIKey is MRLDBJSTDJNJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN4/c10-5-3-6(11)7(12)4-8(5)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15).
What are the key properties of 4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine?
4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine has a molecular weight of 228.66 g/mol, XLogP of 1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(4,5-dihydro-1H-imidazol-2-yl)-6-fluorobenzene-1,3-diamine is sourced from PubChem (CID 139945187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).