N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine

C12H22FN3 — CID 142951112

IUPACN'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)CCNCC1=CCCC=C1F
InChIInChI=1S/C12H22FN3/c1-16(8-6-14)9-7-15-10-11-4-2-3-5-12(11)13/h4-5,15H,2-3,6-10,14H2,1H3
InChIKeyKTSZWFPTCJOMCE-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.04
Rot. Bonds7

About N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine

N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine (PubChem CID 142951112) has the molecular formula C12H22FN3 and a molecular weight of 227.33 g/mol. Its IUPAC name is N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine
PubChem CID142951112
Molecular FormulaC12H22FN3
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC NameN'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)CCNCC1=CCCC=C1F
InChIInChI=1S/C12H22FN3/c1-16(8-6-14)9-7-15-10-11-4-2-3-5-12(11)13/h4-5,15H,2-3,6-10,14H2,1H3
InChIKeyKTSZWFPTCJOMCE-UHFFFAOYSA-N
XLogP1.04
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine (CID 142951112) is N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine is CN(CCN)CCNCC1=CCCC=C1F.
What is the InChIKey of N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine?
The InChIKey is KTSZWFPTCJOMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3/c1-16(8-6-14)9-7-15-10-11-4-2-3-5-12(11)13/h4-5,15H,2-3,6-10,14H2,1H3.
What are the key properties of N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine?
N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 227.33 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(6-fluorocyclohexa-1,5-dien-1-yl)methylamino]ethyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 142951112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).