(E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine

C14H19FN4O — CID 162496732

IUPAC(E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESCCCCn1nc2ccc(OC/C(=C/F)CN)cc2n1
InChIInChI=1S/C14H19FN4O/c1-2-3-6-19-17-13-5-4-12(7-14(13)18-19)20-10-11(8-15)9-16/h4-5,7-8H,2-3,6,9-10,16H2,1H3/b11-8+
InChIKeyKAUOTBYKSQMIDW-DHZHZOJOSA-N
MW278.33 g/mol
LogP2.42
Rot. Bonds7

About (E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine

(E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine (PubChem CID 162496732) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is (E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
PubChem CID162496732
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name(E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESCCCCn1nc2ccc(OC/C(=C/F)CN)cc2n1
InChIInChI=1S/C14H19FN4O/c1-2-3-6-19-17-13-5-4-12(7-14(13)18-19)20-10-11(8-15)9-16/h4-5,7-8H,2-3,6,9-10,16H2,1H3/b11-8+
InChIKeyKAUOTBYKSQMIDW-DHZHZOJOSA-N
XLogP2.42
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine (CID 162496732) is (E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine is CCCCn1nc2ccc(OC/C(=C/F)CN)cc2n1.
What is the InChIKey of (E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is KAUOTBYKSQMIDW-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-2-3-6-19-17-13-5-4-12(7-14(13)18-19)20-10-11(8-15)9-16/h4-5,7-8H,2-3,6,9-10,16H2,1H3/b11-8+.
What are the key properties of (E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 278.33 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-butylbenzotriazol-5-yl)oxymethyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 162496732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).