N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine

C9H15FN2 — CID 178128319

IUPACN'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine
SMILESNCCCNC1=C(F)CCC=C1
InChIInChI=1S/C9H15FN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h2,5,12H,1,3-4,6-7,11H2
InChIKeyXDIOVRRABVQDIU-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.46
Rot. Bonds4

About N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine

N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine (PubChem CID 178128319) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine
PubChem CID178128319
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC NameN'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine
SMILESNCCCNC1=C(F)CCC=C1
InChIInChI=1S/C9H15FN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h2,5,12H,1,3-4,6-7,11H2
InChIKeyXDIOVRRABVQDIU-UHFFFAOYSA-N
XLogP1.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.46
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

Tetrahydro 5h cycloheptapyrazine
CID 129802376
N-ethyl-3-fluorocyclohexa-1,3-dien-1-amine
CID 70333081
N-ethyl-4-fluorocyclohexa-1,5-dien-1-amine
CID 89313772
N'-(3-fluorocyclohexa-2,4-dien-1-yl)-2-methylpropane-1,3-diamine
CID 123514156
3-Fluoro-2-methyl-1,2,5,6-tetrahydro-1,5-naphthyridine
CID 124142708
7-Fluoro-2-methyl-1,2,5,6-tetrahydro-1,5-naphthyridine
CID 124142729
(3Z,5E)-5-fluoro-2,7,9,10-tetrahydro-1H-1-benzazonine
CID 135193072
N-cyclohexa-1,5-dien-1-yl-4-fluorocyclohexa-2,4-dien-1-amine
CID 135193102
(3Z)-N-ethyl-4-fluorohexa-3,5-dien-3-amine
CID 139340855
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine
CID 139575722
5-[(Z)-3-aminoprop-1-enyl]-1-(2-fluoroethyl)-N-methyl-3,6-dihydro-2H-pyridin-4-amine
CID 145195918
N-ethyl-2,4-difluorocyclohexa-1,3-dien-1-amine
CID 145513122

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine?
The IUPAC name of N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine (CID 178128319) is N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine?
The canonical SMILES for N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine is NCCCNC1=C(F)CCC=C1.
What is the InChIKey of N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine?
The InChIKey is XDIOVRRABVQDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h2,5,12H,1,3-4,6-7,11H2.
What are the key properties of N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine?
N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine has a molecular weight of 170.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorocyclohexa-1,5-dien-1-yl)propane-1,3-diamine is sourced from PubChem (CID 178128319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).