N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine

C13H20F2N2 — CID 113405352

IUPACN'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine
SMILESCC(C)(C)NCCNCc1c(F)cccc1F
InChIInChI=1S/C13H20F2N2/c1-13(2,3)17-8-7-16-9-10-11(14)5-4-6-12(10)15/h4-6,16-17H,7-9H2,1-3H3
InChIKeyVHHJYOVUAXBKNW-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.44
Rot. Bonds5

About N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine

N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine (PubChem CID 113405352) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine
PubChem CID113405352
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC NameN'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine
SMILESCC(C)(C)NCCNCc1c(F)cccc1F
InChIInChI=1S/C13H20F2N2/c1-13(2,3)17-8-7-16-9-10-11(14)5-4-6-12(10)15/h4-6,16-17H,7-9H2,1-3H3
InChIKeyVHHJYOVUAXBKNW-UHFFFAOYSA-N
XLogP2.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.44
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-Methylbenzylamine
CID 7669
N-ethyl-1-phenylcyclohexanamine
CID 16622
Benzathine
CID 8793
1-Benzylpiperazine
CID 75994
Isopropylbenzylamine
CID 66024
N-Ethylbenzylamine
CID 84352
N-(1,1-Dimethylethyl)benzenemethanamine
CID 76908
1-(Bis(4-fluorophenyl)methyl)piperazine
CID 152932
1-(3-Fluorobenzyl)piperazine
CID 903813
N-Propylbenzylamine
CID 74850
1-(4-Fluorobenzyl)piperazine
CID 796563
1-Methyl-3-phenylpiperazine
CID 2760009

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine (CID 113405352) is N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine is CC(C)(C)NCCNCc1c(F)cccc1F.
What is the InChIKey of N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine?
The InChIKey is VHHJYOVUAXBKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-13(2,3)17-8-7-16-9-10-11(14)5-4-6-12(10)15/h4-6,16-17H,7-9H2,1-3H3.
What are the key properties of N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine?
N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine has a molecular weight of 242.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 113405352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).