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

C19H17ClFNO2 — CID 4806215

IUPAC6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNC(C)c3ccc(F)cc3)c2cc1Cl
InChIInChI=1S/C19H17ClFNO2/c1-11-7-18-16(9-17(11)20)14(8-19(23)24-18)10-22-12(2)13-3-5-15(21)6-4-13/h3-9,12,22H,10H2,1-2H3
InChIKeyAJNWIIUUXAXMFX-UHFFFAOYSA-N
MW345.80 g/mol
LogP4.74
Rot. Bonds4

About 6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one

6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one (PubChem CID 4806215) has the molecular formula C19H17ClFNO2 and a molecular weight of 345.80 g/mol. Its IUPAC name is 6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
PubChem CID4806215
Molecular FormulaC19H17ClFNO2
Molecular Weight345.80 g/mol
Exact Mass345.09
IUPAC Name6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNC(C)c3ccc(F)cc3)c2cc1Cl
InChIInChI=1S/C19H17ClFNO2/c1-11-7-18-16(9-17(11)20)14(8-19(23)24-18)10-22-12(2)13-3-5-15(21)6-4-13/h3-9,12,22H,10H2,1-2H3
InChIKeyAJNWIIUUXAXMFX-UHFFFAOYSA-N
XLogP4.74
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 54.74
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

4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 9377230
4-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 84897970
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 8920388
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133852
6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one
CID 9265659
4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 102615832
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
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
CID 8744064
methyl 3-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]-4-methylbenzoate
CID 9347596

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one (CID 4806215) is 6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CNC(C)c3ccc(F)cc3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one?
The InChIKey is AJNWIIUUXAXMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO2/c1-11-7-18-16(9-17(11)20)14(8-19(23)24-18)10-22-12(2)13-3-5-15(21)6-4-13/h3-9,12,22H,10H2,1-2H3.
What are the key properties of 6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one?
6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one has a molecular weight of 345.80 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 4806215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).