[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid

C21H19FN2O5 — CID 67437105

IUPAC[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid
SMILESC=CC/C(=C\C(=O)O)C(=O)O.NCc1cc(F)ccc1-c1noc2ccccc12
InChIInChI=1S/C14H11FN2O.C7H8O4/c15-10-5-6-11(9(7-10)8-16)14-12-3-1-2-4-13(12)18-17-14;1-2-3-5(7(10)11)4-6(8)9/h1-7H,8,16H2;2,4H,1,3H2,(H,8,9)(H,10,11)/b;5-4+
InChIKeyCBZCZUDRZGOEKI-RCKHEGBHSA-N
MW398.39 g/mol
LogP3.75
Rot. Bonds6

About [2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid

[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid (PubChem CID 67437105) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid.

Molecular Properties

Compound Name[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid
PubChem CID67437105
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid
SMILESC=CC/C(=C\C(=O)O)C(=O)O.NCc1cc(F)ccc1-c1noc2ccccc12
InChIInChI=1S/C14H11FN2O.C7H8O4/c15-10-5-6-11(9(7-10)8-16)14-12-3-1-2-4-13(12)18-17-14;1-2-3-5(7(10)11)4-6(8)9/h1-7H,8,16H2;2,4H,1,3H2,(H,8,9)(H,10,11)/b;5-4+
InChIKeyCBZCZUDRZGOEKI-RCKHEGBHSA-N
XLogP3.75
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
CID 159552619
1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine
CID 15524035
[2-(1,2-benzoxazol-3-yl)phenyl]methanamine
CID 18357457
methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate
CID 54180205
2-(1,2-benzoxazol-3-yl)-N-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]acetamide
CID 45497823
(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine
CID 158609991
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 18357475
acetic acid;ethane;3-phenyl-1,2-benzoxazole
CID 143217944
(2-ethenyl-5-fluorophenyl)methanamine
CID 59132022
(2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid
CID 139834953
2-(aminomethyl)-4-fluorobenzamide
CID 174538436
5-(1,2-benzoxazol-3-yl)-N-benzyl-2,4-dihydroxybenzamide
CID 135526570

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid?
The IUPAC name of [2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid (CID 67437105) is [2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid.
What is the SMILES notation for [2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid?
The canonical SMILES for [2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid is C=CC/C(=C\C(=O)O)C(=O)O.NCc1cc(F)ccc1-c1noc2ccccc12.
What is the InChIKey of [2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid?
The InChIKey is CBZCZUDRZGOEKI-RCKHEGBHSA-N. The full InChI is InChI=1S/C14H11FN2O.C7H8O4/c15-10-5-6-11(9(7-10)8-16)14-12-3-1-2-4-13(12)18-17-14;1-2-3-5(7(10)11)4-6(8)9/h1-7H,8,16H2;2,4H,1,3H2,(H,8,9)(H,10,11)/b;5-4+.
What are the key properties of [2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid?
[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid has a molecular weight of 398.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid is sourced from PubChem (CID 67437105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).