N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine

C13H20ClFN2 — CID 28580041

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(F)cc1Cl
InChIInChI=1S/C13H20ClFN2/c1-3-17(4-2)8-7-16-10-11-5-6-12(15)9-13(11)14/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyMFVUZHCHTDOPOW-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.91
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine

N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 28580041) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID28580041
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(F)cc1Cl
InChIInChI=1S/C13H20ClFN2/c1-3-17(4-2)8-7-16-10-11-5-6-12(15)9-13(11)14/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyMFVUZHCHTDOPOW-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl]-N',N'-diethylethane-1,2-diamine
CID 124824977
N-[(2-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719878
N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294526
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720063
N-[(2-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
CID 28563338
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
1-(2-chloro-4-fluorophenyl)-4-(diethylamino)butan-2-ol
CID 79086787
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N',N'-diethyl-N-[[4-(4-fluorophenyl)phenyl]methyl]ethane-1,2-diamine
CID 143241921
2-chloro-N-[2-(diethylamino)ethyl]-4-fluorobenzamide
CID 17144545
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103761972

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine (CID 28580041) is N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is MFVUZHCHTDOPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-3-17(4-2)8-7-16-10-11-5-6-12(15)9-13(11)14/h5-6,9,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 258.77 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 28580041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).