(E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine

C15H18F2N2O2 — CID 146453956

IUPAC(E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESCCCCc1nc2ccc(OC/C(=C/F)CN)c(F)c2o1
InChIInChI=1S/C15H18F2N2O2/c1-2-3-4-13-19-11-5-6-12(14(17)15(11)21-13)20-9-10(7-16)8-18/h5-7H,2-4,8-9,18H2,1H3/b10-7+
InChIKeyDJDFBEJJQUAHHW-JXMROGBWSA-N
MW296.32 g/mol
LogP3.50
Rot. Bonds7

About (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine

(E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146453956) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
PubChem CID146453956
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine
SMILESCCCCc1nc2ccc(OC/C(=C/F)CN)c(F)c2o1
InChIInChI=1S/C15H18F2N2O2/c1-2-3-4-13-19-11-5-6-12(14(17)15(11)21-13)20-9-10(7-16)8-18/h5-7H,2-4,8-9,18H2,1H3/b10-7+
InChIKeyDJDFBEJJQUAHHW-JXMROGBWSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
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
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]aniline
CID 25211658

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine (CID 146453956) is (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine is CCCCc1nc2ccc(OC/C(=C/F)CN)c(F)c2o1.
What is the InChIKey of (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is DJDFBEJJQUAHHW-JXMROGBWSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-2-3-4-13-19-11-5-6-12(14(17)15(11)21-13)20-9-10(7-16)8-18/h5-7H,2-4,8-9,18H2,1H3/b10-7+.
What are the key properties of (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 296.32 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-butyl-7-fluoro-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146453956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).