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

C16H22FN3O — CID 156778626

IUPAC(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine
SMILESCCCCc1nc2ccc(N(C)C/C(=C/F)CN)cc2o1
InChIInChI=1S/C16H22FN3O/c1-3-4-5-16-19-14-7-6-13(8-15(14)21-16)20(2)11-12(9-17)10-18/h6-9H,3-5,10-11,18H2,1-2H3/b12-9+
InChIKeyDDGAIZPYMPFPBQ-FMIVXFBMSA-N
MW291.37 g/mol
LogP3.42
Rot. Bonds7

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

(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine (PubChem CID 156778626) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound Name(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine
PubChem CID156778626
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine
SMILESCCCCc1nc2ccc(N(C)C/C(=C/F)CN)cc2o1
InChIInChI=1S/C16H22FN3O/c1-3-4-5-16-19-14-7-6-13(8-15(14)21-16)20(2)11-12(9-17)10-18/h6-9H,3-5,10-11,18H2,1-2H3/b12-9+
InChIKeyDDGAIZPYMPFPBQ-FMIVXFBMSA-N
XLogP3.42
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
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)-N'-methylpropane-1,3-diamine?
The IUPAC name of (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine (CID 156778626) is (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine?
The canonical SMILES for (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine is CCCCc1nc2ccc(N(C)C/C(=C/F)CN)cc2o1.
What is the InChIKey of (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine?
The InChIKey is DDGAIZPYMPFPBQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-3-4-5-16-19-14-7-6-13(8-15(14)21-16)20(2)11-12(9-17)10-18/h6-9H,3-5,10-11,18H2,1-2H3/b12-9+.
What are the key properties of (2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine?
(2E)-N'-(2-butyl-1,3-benzoxazol-6-yl)-2-(fluoromethylidene)-N'-methylpropane-1,3-diamine has a molecular weight of 291.37 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 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)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 156778626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).