N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine

C12H18ClFN2 — CID 115201435

IUPACN'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine
SMILESNCCCCNCCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H18ClFN2/c13-11-9-10(3-4-12(11)14)5-8-16-7-2-1-6-15/h3-4,9,16H,1-2,5-8,15H2
InChIKeyHARQEJKOOSCMIV-UHFFFAOYSA-N
MW244.74 g/mol
LogP2.35
Rot. Bonds7

About N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine

N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine (PubChem CID 115201435) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine
PubChem CID115201435
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC NameN'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine
SMILESNCCCCNCCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H18ClFN2/c13-11-9-10(3-4-12(11)14)5-8-16-7-2-1-6-15/h3-4,9,16H,1-2,5-8,15H2
InChIKeyHARQEJKOOSCMIV-UHFFFAOYSA-N
XLogP2.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine
CID 83961338
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202766
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303
3-N-[2-(3-chloro-4-fluorophenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134949
1-[2-(3-chloro-4-fluorophenyl)ethylamino]propan-2-one
CID 115235038
N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide
CID 3029595
N,N'-bis[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;dihydrobromide
CID 3028564
N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 115207813
N-[2-(3-chloro-4-fluorophenyl)ethyl]cyclopropanamine
CID 80503769
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide
CID 110790499

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine?
The IUPAC name of N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine (CID 115201435) is N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine?
The canonical SMILES for N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine is NCCCCNCCc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine?
The InChIKey is HARQEJKOOSCMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2/c13-11-9-10(3-4-12(11)14)5-8-16-7-2-1-6-15/h3-4,9,16H,1-2,5-8,15H2.
What are the key properties of N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine?
N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine has a molecular weight of 244.74 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 115201435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).