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

C14H18FNO3 — CID 114230759

IUPAC(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(CCCO)Cc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C14H18FNO3/c1-16(7-2-8-17)10-12-3-5-13(15)9-11(12)4-6-14(18)19/h3-6,9,17H,2,7-8,10H2,1H3,(H,18,19)/b6-4+
InChIKeyDKIZWMWZLBHNMH-GQCTYLIASA-N
MW267.30 g/mol
LogP1.74
Rot. Bonds7

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

(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 114230759) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID114230759
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(CCCO)Cc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C14H18FNO3/c1-16(7-2-8-17)10-12-3-5-13(15)9-11(12)4-6-14(18)19/h3-6,9,17H,2,7-8,10H2,1H3,(H,18,19)/b6-4+
InChIKeyDKIZWMWZLBHNMH-GQCTYLIASA-N
XLogP1.74
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76927557
3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76911021
3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77108499
3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112240
3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76911897
3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76981943
(E)-3-[2-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 94233054
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
3-[5-fluoro-2-[(3-methylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77037676
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (CID 114230759) is (E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is CN(CCCO)Cc1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is DKIZWMWZLBHNMH-GQCTYLIASA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16(7-2-8-17)10-12-3-5-13(15)9-11(12)4-6-14(18)19/h3-6,9,17H,2,7-8,10H2,1H3,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114230759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).