N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine

C11H14FN — CID 139575722

IUPACN-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine
SMILESC=CC(=C)NCC1=CCC(F)C=C1
InChIInChI=1S/C11H14FN/c1-3-9(2)13-8-10-4-6-11(12)7-5-10/h3-6,11,13H,1-2,7-8H2
InChIKeyFJRIQAKOSFBYNQ-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.50
Rot. Bonds4

About N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine

N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine (PubChem CID 139575722) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine.

Molecular Properties

Compound NameN-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine
PubChem CID139575722
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC NameN-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine
SMILESC=CC(=C)NCC1=CCC(F)C=C1
InChIInChI=1S/C11H14FN/c1-3-9(2)13-8-10-4-6-11(12)7-5-10/h3-6,11,13H,1-2,7-8H2
InChIKeyFJRIQAKOSFBYNQ-UHFFFAOYSA-N
XLogP2.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine?
The IUPAC name of N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine (CID 139575722) is N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine.
What is the SMILES notation for N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine?
The canonical SMILES for N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine is C=CC(=C)NCC1=CCC(F)C=C1.
What is the InChIKey of N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine?
The InChIKey is FJRIQAKOSFBYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN/c1-3-9(2)13-8-10-4-6-11(12)7-5-10/h3-6,11,13H,1-2,7-8H2.
What are the key properties of N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine?
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine has a molecular weight of 179.24 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]buta-1,3-dien-2-amine is sourced from PubChem (CID 139575722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).