1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine

C12H16ClFN2 — CID 114616189

IUPAC1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2/c1-8(2)7-16-12(6-15)9-3-4-11(14)10(13)5-9/h3-5,12,16H,1,6-7,15H2,2H3
InChIKeyZIRZSTQIMBOYKQ-UHFFFAOYSA-N
MW242.72 g/mol
LogP2.64
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine

1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine (PubChem CID 114616189) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
PubChem CID114616189
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2/c1-8(2)7-16-12(6-15)9-3-4-11(14)10(13)5-9/h3-5,12,16H,1,6-7,15H2,2H3
InChIKeyZIRZSTQIMBOYKQ-UHFFFAOYSA-N
XLogP2.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616017
1-(2-chloro-6-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616201
1-(3-chloro-4-fluorophenyl)-N-propan-2-ylethane-1,2-diamine
CID 81146229
1-(3-chloro-4-fluorophenyl)-N-(4-chlorophenyl)ethane-1,2-diamine
CID 81145659
1-(3,5-dimethylphenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616122
N-(2-methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 114616278
1-(2-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616027
N-(2-methylprop-2-enyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 114615991
(2R)-2-(3-chloro-4-fluorophenyl)-2-(hydroxyamino)ethanol
CID 130642918
1-(3-chloro-4-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81146340
1-(3-chloro-4-fluorophenyl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 81144777
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81352556

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine (CID 114616189) is 1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine is C=C(C)CNC(CN)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The InChIKey is ZIRZSTQIMBOYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c1-8(2)7-16-12(6-15)9-3-4-11(14)10(13)5-9/h3-5,12,16H,1,6-7,15H2,2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine has a molecular weight of 242.72 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine is sourced from PubChem (CID 114616189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).