3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one

C17H13F2NO2 — CID 123738434

IUPAC3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one
SMILESNc1cccc(Cc2c(CF)c3cc(F)ccc3oc2=O)c1
InChIInChI=1S/C17H13F2NO2/c18-9-15-13-8-11(19)4-5-16(13)22-17(21)14(15)7-10-2-1-3-12(20)6-10/h1-6,8H,7,9,20H2
InChIKeyASCKFWOMDCGTFR-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.57
Rot. Bonds3

About 3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one

3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one (PubChem CID 123738434) has the molecular formula C17H13F2NO2 and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one
PubChem CID123738434
Molecular FormulaC17H13F2NO2
Molecular Weight301.29 g/mol
Exact Mass301.09
IUPAC Name3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one
SMILESNc1cccc(Cc2c(CF)c3cc(F)ccc3oc2=O)c1
InChIInChI=1S/C17H13F2NO2/c18-9-15-13-8-11(19)4-5-16(13)22-17(21)14(15)7-10-2-1-3-12(20)6-10/h1-6,8H,7,9,20H2
InChIKeyASCKFWOMDCGTFR-UHFFFAOYSA-N
XLogP3.57
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123603807
2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide
CID 123879794
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
4-(fluoromethyl)-3-[(3-nitrophenyl)methyl]chromen-2-one
CID 123961187
3-[(2,5-difluorophenyl)methyl]aniline
CID 116925761
3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123939894
3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one
CID 54733322
[3-[(3-aminophenyl)methyl]-6-chloro-2-oxo-4-(2-oxopropyl)chromen-7-yl] N-methylcarbamate
CID 143523034
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
8-fluorodibenzofuran-1-amine
CID 122424465
6-fluoro-3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 123303875
3-[(3-aminophenyl)methyl]-6-chloro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 59139423

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one?
The IUPAC name of 3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one (CID 123738434) is 3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one is Nc1cccc(Cc2c(CF)c3cc(F)ccc3oc2=O)c1.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one?
The InChIKey is ASCKFWOMDCGTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2/c18-9-15-13-8-11(19)4-5-16(13)22-17(21)14(15)7-10-2-1-3-12(20)6-10/h1-6,8H,7,9,20H2.
What are the key properties of 3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one?
3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one has a molecular weight of 301.29 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-6-fluoro-4-(fluoromethyl)chromen-2-one is sourced from PubChem (CID 123738434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).