2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine

C15H17FN2O — CID 155310830

IUPAC2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine
SMILESC/C=C(F)\C=C/CCc1nc2cc(NC)ccc2o1
InChIInChI=1S/C15H17FN2O/c1-3-11(16)6-4-5-7-15-18-13-10-12(17-2)8-9-14(13)19-15/h3-4,6,8-10,17H,5,7H2,1-2H3/b6-4-,11-3+
InChIKeyWTVRGZXEMRBOTK-TYTBFOFYSA-N
MW260.31 g/mol
LogP4.23
Rot. Bonds5

About 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine

2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine (PubChem CID 155310830) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine
PubChem CID155310830
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine
SMILESC/C=C(F)\C=C/CCc1nc2cc(NC)ccc2o1
InChIInChI=1S/C15H17FN2O/c1-3-11(16)6-4-5-7-15-18-13-10-12(17-2)8-9-14(13)19-15/h3-4,6,8-10,17H,5,7H2,1-2H3/b6-4-,11-3+
InChIKeyWTVRGZXEMRBOTK-TYTBFOFYSA-N
XLogP4.23
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine with MolForge

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Related Compounds

2-ethyl-N-methyl-1,3-benzoxazol-5-amine
CID 63090196
2-(azetidin-1-ylmethyl)-N-methyl-1,3-benzoxazol-5-amine
CID 167253315
N-(2-butyl-1,3-benzoxazol-5-yl)methanesulfonamide
CID 22973776
5-fluoro-2-propyl-1,3-benzoxazole
CID 82229772
2-ethyl-N-hexyl-1,3-benzoxazol-5-amine
CID 63451586
2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
N-methyl-1-(5-propyl-1,3-benzoxazol-2-yl)methanamine
CID 82230271
2-(4-iodophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91682504
N-[3-(5-methoxy-1,3-benzoxazol-2-yl)propyl]aniline
CID 102696845
N-[2-(5-methoxy-1,3-benzoxazol-2-yl)ethyl]-4-methylaniline
CID 102696947
(2R)-2-amino-N-[2-(2-methoxyethyl)-1,3-benzoxazol-5-yl]propanamide;hydrochloride
CID 119339802
2-ethyl-N-(3-methylbutan-2-yl)-1,3-benzoxazol-5-amine
CID 54866667

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine (CID 155310830) is 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine is C/C=C(F)\C=C/CCc1nc2cc(NC)ccc2o1.
What is the InChIKey of 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine?
The InChIKey is WTVRGZXEMRBOTK-TYTBFOFYSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-3-11(16)6-4-5-7-15-18-13-10-12(17-2)8-9-14(13)19-15/h3-4,6,8-10,17H,5,7H2,1-2H3/b6-4-,11-3+.
What are the key properties of 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine?
2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine has a molecular weight of 260.31 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5E)-5-fluorohepta-3,5-dienyl]-N-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 155310830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).