N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine

C9H14FN — CID 144504530

IUPACN-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine
SMILESCCNCC1=CC(F)=CCC1
InChIInChI=1S/C9H14FN/c1-2-11-7-8-4-3-5-9(10)6-8/h5-6,11H,2-4,7H2,1H3
InChIKeyZZPFTHXXGOUFPY-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.17
Rot. Bonds3

About N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine

N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine (PubChem CID 144504530) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine
PubChem CID144504530
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC NameN-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine
SMILESCCNCC1=CC(F)=CCC1
InChIInChI=1S/C9H14FN/c1-2-11-7-8-4-3-5-9(10)6-8/h5-6,11H,2-4,7H2,1H3
InChIKeyZZPFTHXXGOUFPY-UHFFFAOYSA-N
XLogP2.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine?
The IUPAC name of N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine (CID 144504530) is N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine is CCNCC1=CC(F)=CCC1.
What is the InChIKey of N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine?
The InChIKey is ZZPFTHXXGOUFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-2-11-7-8-4-3-5-9(10)6-8/h5-6,11H,2-4,7H2,1H3.
What are the key properties of N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine?
N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine has a molecular weight of 155.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorocyclohexa-1,3-dien-1-yl)methyl]ethanamine is sourced from PubChem (CID 144504530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).