(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid

C15H18FNO3 — CID 106531430

IUPAC(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid
SMILESCN(c1cc(F)cc(/C=C/C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C15H18FNO3/c1-17(13-4-6-20-7-5-13)14-9-11(2-3-15(18)19)8-12(16)10-14/h2-3,8-10,13H,4-7H2,1H3,(H,18,19)/b3-2+
InChIKeyZQFUHGUJYAJRPC-NSCUHMNNSA-N
MW279.31 g/mol
LogP2.54
Rot. Bonds4

About (E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 106531430) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid
PubChem CID106531430
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid
SMILESCN(c1cc(F)cc(/C=C/C(=O)O)c1)C1CCOCC1
InChIInChI=1S/C15H18FNO3/c1-17(13-4-6-20-7-5-13)14-9-11(2-3-15(18)19)8-12(16)10-14/h2-3,8-10,13H,4-7H2,1H3,(H,18,19)/b3-2+
InChIKeyZQFUHGUJYAJRPC-NSCUHMNNSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82747871
(E)-3-[5-methyl-6-[methyl(oxan-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633850
N-(3-fluoro-5-iodophenyl)-N-methyloxan-4-amine
CID 146173494
(E)-3-[3-[butan-2-yl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 106531407
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716
(E)-3-[3-(N,3-dimethylanilino)-5-fluorophenyl]prop-2-enoic acid
CID 106531508
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82730919
(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid
CID 82742260
(E)-3-[3-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916906
(E)-3-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 82730452
3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983670
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid (CID 106531430) is (E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid is CN(c1cc(F)cc(/C=C/C(=O)O)c1)C1CCOCC1.
What is the InChIKey of (E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is ZQFUHGUJYAJRPC-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-17(13-4-6-20-7-5-13)14-9-11(2-3-15(18)19)8-12(16)10-14/h2-3,8-10,13H,4-7H2,1H3,(H,18,19)/b3-2+.
What are the key properties of (E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 106531430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).