(E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine

C19H21FN2O4 — CID 67390336

IUPAC(E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine
SMILESCC(C)(c1ccccn1)[C@H](N)c1cccc(F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H17FN2.C4H4O4/c1-15(2,13-8-3-4-9-18-13)14(17)11-6-5-7-12(16)10-11;5-3(6)1-2-4(7)8/h3-10,14H,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1
InChIKeyIMFYGXNQBXJCAN-WZGZYPNHSA-N
MW360.39 g/mol
LogP2.91
Rot. Bonds5

About (E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine

(E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine (PubChem CID 67390336) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine
PubChem CID67390336
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name(E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine
SMILESCC(C)(c1ccccn1)[C@H](N)c1cccc(F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H17FN2.C4H4O4/c1-15(2,13-8-3-4-9-18-13)14(17)11-6-5-7-12(16)10-11;5-3(6)1-2-4(7)8/h3-10,14H,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1
InChIKeyIMFYGXNQBXJCAN-WZGZYPNHSA-N
XLogP2.91
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine
CID 46236227
1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-one
CID 170899869
2-methyl-1-phenyl-2-pyridin-2-ylpropan-1-ol
CID 11790943
2,2-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 84661885
1-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 116932697
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221
acetic acid;2-(1,1-difluoroethyl)pyridine
CID 174788262
1-amino-1-(3-fluorophenyl)propan-2-one
CID 55295099
1-[(S)-(3-fluorophenyl)-pyridin-2-ylmethyl]-1-methyl-3-phenylurea
CID 95150596
2-ethoxy-1-(3-fluorophenyl)-2-methylpropan-1-amine
CID 116726326
2-amino-2-pyridin-2-ylpropanoic acid
CID 4241373
methyl (2R)-2-[(3-fluorophenyl)sulfonyl-methylamino]-2-pyridin-2-ylpropanoate
CID 97257920

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine (CID 67390336) is (E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine is CC(C)(c1ccccn1)[C@H](N)c1cccc(F)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine?
The InChIKey is IMFYGXNQBXJCAN-WZGZYPNHSA-N. The full InChI is InChI=1S/C15H17FN2.C4H4O4/c1-15(2,13-8-3-4-9-18-13)14(17)11-6-5-7-12(16)10-11;5-3(6)1-2-4(7)8/h3-10,14H,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine?
(E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine has a molecular weight of 360.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(1R)-1-(3-fluorophenyl)-2-methyl-2-pyridin-2-ylpropan-1-amine is sourced from PubChem (CID 67390336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).