N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine

C13H23FN2 — CID 143251444

IUPACN-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCN(C)CCN(C)CC1=CC=CC(F)C1
InChIInChI=1S/C13H23FN2/c1-4-15(2)8-9-16(3)11-12-6-5-7-13(14)10-12/h5-7,13H,4,8-11H2,1-3H3
InChIKeyJYPPUSFAAHTMJL-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.09
Rot. Bonds6

About N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine

N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 143251444) has the molecular formula C13H23FN2 and a molecular weight of 226.34 g/mol. Its IUPAC name is N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID143251444
Molecular FormulaC13H23FN2
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC NameN-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCCN(C)CCN(C)CC1=CC=CC(F)C1
InChIInChI=1S/C13H23FN2/c1-4-15(2)8-9-16(3)11-12-6-5-7-13(14)10-12/h5-7,13H,4,8-11H2,1-3H3
InChIKeyJYPPUSFAAHTMJL-UHFFFAOYSA-N
XLogP2.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine (CID 143251444) is N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine is CCN(C)CCN(C)CC1=CC=CC(F)C1.
What is the InChIKey of N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is JYPPUSFAAHTMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2/c1-4-15(2)8-9-16(3)11-12-6-5-7-13(14)10-12/h5-7,13H,4,8-11H2,1-3H3.
What are the key properties of N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine?
N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 226.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 143251444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).