(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide

C14H18FNO3 — CID 103890819

IUPAC(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
SMILESCCC(CO)(CO)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-2-14(9-17,10-18)16-13(19)8-5-11-3-6-12(15)7-4-11/h3-8,17-18H,2,9-10H2,1H3,(H,16,19)/b8-5+
InChIKeyOOYDRAIDYGNBTC-VMPITWQZSA-N
MW267.30 g/mol
LogP1.09
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide (PubChem CID 103890819) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
PubChem CID103890819
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
SMILESCCC(CO)(CO)NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-2-14(9-17,10-18)16-13(19)8-5-11-3-6-12(15)7-4-11/h3-8,17-18H,2,9-10H2,1H3,(H,16,19)/b8-5+
InChIKeyOOYDRAIDYGNBTC-VMPITWQZSA-N
XLogP1.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 76988226
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 5355141
3-(4-fluorophenyl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056546
3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 79791686
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77046984
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 75433996
3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 76945960
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 76945959
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide (CID 103890819) is (E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide is CCC(CO)(CO)NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The InChIKey is OOYDRAIDYGNBTC-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-2-14(9-17,10-18)16-13(19)8-5-11-3-6-12(15)7-4-11/h3-8,17-18H,2,9-10H2,1H3,(H,16,19)/b8-5+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide has a molecular weight of 267.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide is sourced from PubChem (CID 103890819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).