(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide

C15H18FNO3 — CID 104630693

IUPAC(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1F)NC1(CO)CCOCC1
InChIInChI=1S/C15H18FNO3/c16-13-4-2-1-3-12(13)5-6-14(19)17-15(11-18)7-9-20-10-8-15/h1-6,18H,7-11H2,(H,17,19)/b6-5+
InChIKeyGPSNTBXTYZHLJP-AATRIKPKSA-N
MW279.31 g/mol
LogP1.50
Rot. Bonds4

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

(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide (PubChem CID 104630693) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
PubChem CID104630693
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1F)NC1(CO)CCOCC1
InChIInChI=1S/C15H18FNO3/c16-13-4-2-1-3-12(13)5-6-14(19)17-15(11-18)7-9-20-10-8-15/h1-6,18H,7-11H2,(H,17,19)/b6-5+
InChIKeyGPSNTBXTYZHLJP-AATRIKPKSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.50
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

(E)-3-(5-bromo-2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 103954326
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(4-methylphenyl)prop-2-enamide
CID 103954316
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 104630400
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298371
(E)-N-[4-(hydroxymethyl)oxan-4-yl]-3-pyridin-3-ylprop-2-enamide
CID 103954135
(E)-3-(3-bromophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630601
1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239156
2-(2-fluorophenoxy)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 103954074
N-[1-(hydroxymethyl)cyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 76945995
1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81362073
3-(2-chloro-6-fluorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 76945871
(E)-3-(2-fluorophenyl)prop-2-enehydrazide
CID 43236608

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide (CID 104630693) is (E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide is O=C(/C=C/c1ccccc1F)NC1(CO)CCOCC1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
The InChIKey is GPSNTBXTYZHLJP-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18FNO3/c16-13-4-2-1-3-12(13)5-6-14(19)17-15(11-18)7-9-20-10-8-15/h1-6,18H,7-11H2,(H,17,19)/b6-5+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide has a molecular weight of 279.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 104630693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).