3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid

C14H18FNO4 — CID 79708588

IUPAC3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)cc(CN(CCO)CCO)c1
InChIInChI=1S/C14H18FNO4/c15-13-8-11(1-2-14(19)20)7-12(9-13)10-16(3-5-17)4-6-18/h1-2,7-9,17-18H,3-6,10H2,(H,19,20)
InChIKeyHDCGJPKAKUSWAG-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.71
Rot. Bonds8

About 3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid

3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 79708588) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
PubChem CID79708588
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)cc(CN(CCO)CCO)c1
InChIInChI=1S/C14H18FNO4/c15-13-8-11(1-2-14(19)20)7-12(9-13)10-16(3-5-17)4-6-18/h1-2,7-9,17-18H,3-6,10H2,(H,19,20)
InChIKeyHDCGJPKAKUSWAG-UHFFFAOYSA-N
XLogP0.71
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.71
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

3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708673
(E)-3-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79700506
3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709475
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716
3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709722
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82747871
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82730919
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
3-[3-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 79709008
(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 81096823

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid (CID 79708588) is 3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)cc(CN(CCO)CCO)c1.
What is the InChIKey of 3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is HDCGJPKAKUSWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c15-13-8-11(1-2-14(19)20)7-12(9-13)10-16(3-5-17)4-6-18/h1-2,7-9,17-18H,3-6,10H2,(H,19,20).
What are the key properties of 3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid?
3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 283.30 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 79708588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).