(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine

C15H20FN3O — CID 156778574

IUPAC(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine
SMILESCCCCc1nc2ccc(NC/C(=C/F)CN)cc2o1
InChIInChI=1S/C15H20FN3O/c1-2-3-4-15-19-13-6-5-12(7-14(13)20-15)18-10-11(8-16)9-17/h5-8,18H,2-4,9-10,17H2,1H3/b11-8+
InChIKeyRDAIGHUAPIGDJN-DHZHZOJOSA-N
MW277.34 g/mol
LogP3.39
Rot. Bonds7

About (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine

(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine (PubChem CID 156778574) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine.

Molecular Properties

Compound Name(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine
PubChem CID156778574
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine
SMILESCCCCc1nc2ccc(NC/C(=C/F)CN)cc2o1
InChIInChI=1S/C15H20FN3O/c1-2-3-4-15-19-13-6-5-12(7-14(13)20-15)18-10-11(8-16)9-17/h5-8,18H,2-4,9-10,17H2,1H3/b11-8+
InChIKeyRDAIGHUAPIGDJN-DHZHZOJOSA-N
XLogP3.39
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine?
The IUPAC name of (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine (CID 156778574) is (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine.
What is the SMILES notation for (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine?
The canonical SMILES for (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine is CCCCc1nc2ccc(NC/C(=C/F)CN)cc2o1.
What is the InChIKey of (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine?
The InChIKey is RDAIGHUAPIGDJN-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-2-3-4-15-19-13-6-5-12(7-14(13)20-15)18-10-11(8-16)9-17/h5-8,18H,2-4,9-10,17H2,1H3/b11-8+.
What are the key properties of (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine?
(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine has a molecular weight of 277.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)propane-1,3-diamine is sourced from PubChem (CID 156778574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).