1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine

C12H18ClFN2 — CID 81145758

IUPAC1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
SMILESCCN(CC)C(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H18ClFN2/c1-3-16(4-2)12(8-15)9-5-6-11(14)10(13)7-9/h5-7,12H,3-4,8,15H2,1-2H3
InChIKeyMZLGRBGUAYRWQA-UHFFFAOYSA-N
MW244.74 g/mol
LogP2.82
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine

1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine (PubChem CID 81145758) has the molecular formula C12H18ClFN2 and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
PubChem CID81145758
Molecular FormulaC12H18ClFN2
Molecular Weight244.74 g/mol
Exact Mass244.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine
SMILESCCN(CC)C(CN)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H18ClFN2/c1-3-16(4-2)12(8-15)9-5-6-11(14)10(13)7-9/h5-7,12H,3-4,8,15H2,1-2H3
InChIKeyMZLGRBGUAYRWQA-UHFFFAOYSA-N
XLogP2.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N,N-dipropylethane-1,2-diamine
CID 81145990
1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine
CID 81144895
1-(3-chloro-4-fluorophenyl)-N-cyclopentyl-N-ethylethane-1,2-diamine
CID 81144764
1-(3,4-dichlorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273492
1-(4-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-N-ethylethane-1,2-diamine
CID 63955133
1-(3-chloro-4-methylphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 106817259
1-(3,4-dimethylphenyl)-N,N-diethylethane-1,2-diamine
CID 43753439
2-(3-chloro-4-fluorophenyl)-2-(diethylamino)acetic acid
CID 81154831
N-ethyl-N-(2-ethylbutyl)-1-(4-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 62121838
2-(3-chloro-4-fluorophenyl)-2-ethoxyethanamine
CID 81155936
1-(3-chloro-4-fluorophenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 81146872
N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine
CID 81145038

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine (CID 81145758) is 1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine is CCN(CC)C(CN)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine?
The InChIKey is MZLGRBGUAYRWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2/c1-3-16(4-2)12(8-15)9-5-6-11(14)10(13)7-9/h5-7,12H,3-4,8,15H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine?
1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine has a molecular weight of 244.74 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N,N-diethylethane-1,2-diamine is sourced from PubChem (CID 81145758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).