N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine

C13H19F2N — CID 131995465

IUPACN-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine
SMILESC=C/C(F)=C\C1=C(CF)CCC1N(C)CC
InChIInChI=1S/C13H19F2N/c1-4-11(15)8-12-10(9-14)6-7-13(12)16(3)5-2/h4,8,13H,1,5-7,9H2,2-3H3/b11-8+
InChIKeyHKORLERQRYAKRB-DHZHZOJOSA-N
MW227.30 g/mol
LogP3.41
Rot. Bonds5

About N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine

N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine (PubChem CID 131995465) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine
PubChem CID131995465
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine
SMILESC=C/C(F)=C\C1=C(CF)CCC1N(C)CC
InChIInChI=1S/C13H19F2N/c1-4-11(15)8-12-10(9-14)6-7-13(12)16(3)5-2/h4,8,13H,1,5-7,9H2,2-3H3/b11-8+
InChIKeyHKORLERQRYAKRB-DHZHZOJOSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
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-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine?
The IUPAC name of N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine (CID 131995465) is N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine.
What is the SMILES notation for N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine?
The canonical SMILES for N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine is C=C/C(F)=C\C1=C(CF)CCC1N(C)CC.
What is the InChIKey of N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine?
The InChIKey is HKORLERQRYAKRB-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H19F2N/c1-4-11(15)8-12-10(9-14)6-7-13(12)16(3)5-2/h4,8,13H,1,5-7,9H2,2-3H3/b11-8+.
What are the key properties of N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine?
N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine has a molecular weight of 227.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine is sourced from PubChem (CID 131995465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).