1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine

C12H16ClFN2 — CID 114616017

IUPAC1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H16ClFN2/c1-8(2)7-16-12(6-15)9-3-10(13)5-11(14)4-9/h3-5,12,16H,1,6-7,15H2,2H3
InChIKeyPWHWYVWIFBQYQK-UHFFFAOYSA-N
MW242.72 g/mol
LogP2.64
Rot. Bonds5

About 1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine

1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine (PubChem CID 114616017) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
PubChem CID114616017
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
SMILESC=C(C)CNC(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H16ClFN2/c1-8(2)7-16-12(6-15)9-3-10(13)5-11(14)4-9/h3-5,12,16H,1,6-7,15H2,2H3
InChIKeyPWHWYVWIFBQYQK-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-4-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616189
1-(3-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616318
1-(3,5-dimethylphenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616122
1-(3-chloro-5-fluorophenyl)-N-[(E)-pent-3-enyl]ethane-1,2-diamine
CID 114453526
1-(2-chloro-6-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616201
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
3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 114453726
4-amino-3-(3-chloro-5-fluorophenyl)butan-1-ol
CID 114455000
1-(3,5-dichlorophenyl)-N-ethyl-4-methylpent-4-en-1-amine
CID 105039546
2-(aminomethyl)-1-(3-chloro-5-fluorophenyl)butan-1-ol
CID 114455038

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine (CID 114616017) is 1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine is C=C(C)CNC(CN)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
The InChIKey is PWHWYVWIFBQYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c1-8(2)7-16-12(6-15)9-3-10(13)5-11(14)4-9/h3-5,12,16H,1,6-7,15H2,2H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine?
1-(3-chloro-5-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-5-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine is sourced from PubChem (CID 114616017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).