2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine

C15H18F2N2O2 — CID 146453946

IUPAC2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine
SMILESC=C(CN)C(F)(F)Oc1ccc2nc(CCCC)oc2c1
InChIInChI=1S/C15H18F2N2O2/c1-3-4-5-14-19-12-7-6-11(8-13(12)20-14)21-15(16,17)10(2)9-18/h6-8H,2-5,9,18H2,1H3
InChIKeyYYXDGWQSTZQNFE-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.66
Rot. Bonds7

About 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine

2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine (PubChem CID 146453946) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine
PubChem CID146453946
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine
SMILESC=C(CN)C(F)(F)Oc1ccc2nc(CCCC)oc2c1
InChIInChI=1S/C15H18F2N2O2/c1-3-4-5-14-19-12-7-6-11(8-13(12)20-14)21-15(16,17)10(2)9-18/h6-8H,2-5,9,18H2,1H3
InChIKeyYYXDGWQSTZQNFE-UHFFFAOYSA-N
XLogP3.66
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

L 696040
CID 131887
2(1H)-Pyridinone, 5-ethyl-3-(((4-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454408
2(1H)-Pyridinone, 5-ethyl-3-(((7-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454411
3-[(4,7-difluoro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
CID 454413
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethyl-4,6-dimethyl-1H-pyridin-2-one
CID 454434
2-(3-Fluoro-4-hydroxy-phenyl)-benzooxazol-6-ol
CID 135528621
Sulfamic acid 2-adamantan-2-ylidenemethyl-benzooxazol-6-yl ester
CID 9820272
2-Methyl-1,3-benzoxazol-6-ol
CID 676504
6-Methoxy-2-methylbenzoxazole
CID 90329
2(1H)-Pyridinone, 5-ethyl-3-(((5-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454409
5-ethyl-3-[(4-methoxy-1,3-benzoxazol-2-yl)methylamino]-6-methyl-1H-pyridin-2-one
CID 454414
5-ethyl-3-[(4-hydroxy-1,3-benzoxazol-2-yl)methylamino]-6-methyl-1H-pyridin-2-one
CID 454415

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine?
The IUPAC name of 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine (CID 146453946) is 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine?
The canonical SMILES for 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine is C=C(CN)C(F)(F)Oc1ccc2nc(CCCC)oc2c1.
What is the InChIKey of 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine?
The InChIKey is YYXDGWQSTZQNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-3-4-5-14-19-12-7-6-11(8-13(12)20-14)21-15(16,17)10(2)9-18/h6-8H,2-5,9,18H2,1H3.
What are the key properties of 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine?
2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine has a molecular weight of 296.32 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butyl-1,3-benzoxazol-6-yl)oxy-difluoromethyl]prop-2-en-1-amine is sourced from PubChem (CID 146453946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).