4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one

C19H18FNO2 — CID 18086114

IUPAC4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CNC(C)c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C19H18FNO2/c1-12-7-8-16-14(10-19(22)23-18(16)9-12)11-21-13(2)15-5-3-4-6-17(15)20/h3-10,13,21H,11H2,1-2H3
InChIKeyOKCDPFUJHGPYNF-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.09
Rot. Bonds4

About 4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one

4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one (PubChem CID 18086114) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
PubChem CID18086114
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CNC(C)c3ccccc3F)cc(=O)oc2c1
InChIInChI=1S/C19H18FNO2/c1-12-7-8-16-14(10-19(22)23-18(16)9-12)11-21-13(2)15-5-3-4-6-17(15)20/h3-10,13,21H,11H2,1-2H3
InChIKeyOKCDPFUJHGPYNF-UHFFFAOYSA-N
XLogP4.09
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368836
4-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368842
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592
N-[(2-bromo-4-methylphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 115556557
ethyl (2S)-2-[(7-methyl-2-oxochromen-4-yl)methylamino]-2-naphthalen-1-ylacetate
CID 52513265
4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one
CID 94454335
4-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-7-methylchromen-2-one
CID 71887630
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 9377230
N-[(2-fluoro-5-methylphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 143626004

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one (CID 18086114) is 4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one is Cc1ccc2c(CNC(C)c3ccccc3F)cc(=O)oc2c1.
What is the InChIKey of 4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one?
The InChIKey is OKCDPFUJHGPYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-12-7-8-16-14(10-19(22)23-18(16)9-12)11-21-13(2)15-5-3-4-6-17(15)20/h3-10,13,21H,11H2,1-2H3.
What are the key properties of 4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one?
4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one has a molecular weight of 311.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 18086114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).