1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine

C13H20ClFN2 — CID 116905600

IUPAC1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine
SMILESCC(N)CCC(c1cc(Cl)ccc1F)N(C)C
InChIInChI=1S/C13H20ClFN2/c1-9(16)4-7-13(17(2)3)11-8-10(14)5-6-12(11)15/h5-6,8-9,13H,4,7,16H2,1-3H3
InChIKeyXMJSFESDLWHWEJ-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.21
Rot. Bonds5

About 1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine

1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine (PubChem CID 116905600) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine
PubChem CID116905600
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC Name1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine
SMILESCC(N)CCC(c1cc(Cl)ccc1F)N(C)C
InChIInChI=1S/C13H20ClFN2/c1-9(16)4-7-13(17(2)3)11-8-10(14)5-6-12(11)15/h5-6,8-9,13H,4,7,16H2,1-3H3
InChIKeyXMJSFESDLWHWEJ-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol
CID 116908834
3-(5-chloro-2-fluorophenyl)-3-(dimethylamino)propanenitrile
CID 116909950
N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842864
1-(4-chloro-2-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 114842824
1-(3-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine
CID 116905619
1-(5-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842934
1-(5-chloro-2-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 114842862
2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)acetonitrile
CID 114859351
1-(5-chloro-2-fluorophenyl)-1-N-methylpropane-1,2-diamine
CID 116948116
1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine
CID 114843066
1-(5-chloro-2-fluorophenyl)butane-1,4-diamine
CID 116933749
1-(5-chloro-2-methoxyphenyl)-1-N-methylpentane-1,4-diamine
CID 116949835

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine (CID 116905600) is 1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine is CC(N)CCC(c1cc(Cl)ccc1F)N(C)C.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine?
The InChIKey is XMJSFESDLWHWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-9(16)4-7-13(17(2)3)11-8-10(14)5-6-12(11)15/h5-6,8-9,13H,4,7,16H2,1-3H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine?
1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine has a molecular weight of 258.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine is sourced from PubChem (CID 116905600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).