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

C17H14FNO2 — CID 123603807

IUPAC3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2ccc(F)cc12
InChIInChI=1S/C17H14FNO2/c1-10-14-9-12(18)5-6-16(14)21-17(20)15(10)8-11-3-2-4-13(19)7-11/h2-7,9H,8,19H2,1H3
InChIKeyKSRCNVQVGOPLON-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.41
Rot. Bonds2

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

3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one (PubChem CID 123603807) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
PubChem CID123603807
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
SMILESCc1c(Cc2cccc(N)c2)c(=O)oc2ccc(F)cc12
InChIInChI=1S/C17H14FNO2/c1-10-14-9-12(18)5-6-16(14)21-17(20)15(10)8-11-3-2-4-13(19)7-11/h2-7,9H,8,19H2,1H3
InChIKeyKSRCNVQVGOPLON-UHFFFAOYSA-N
XLogP3.41
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.41
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-(fluoromethyl)chromen-2-one
CID 123738434
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123939894
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
2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide
CID 123879794
3-[(3-aminophenyl)methyl]-6-chloro-7-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]-4-methylchromen-2-one;ethane
CID 143523159
6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
CID 91543983
3-[(2,5-difluorophenyl)methyl]aniline
CID 116925761
3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one
CID 54733322
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
CID 123261355
3-ethenyl-6-fluoro-4-methylchromen-2-one
CID 24787267

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one?
The IUPAC name of 3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one (CID 123603807) is 3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one is Cc1c(Cc2cccc(N)c2)c(=O)oc2ccc(F)cc12.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one?
The InChIKey is KSRCNVQVGOPLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-10-14-9-12(18)5-6-16(14)21-17(20)15(10)8-11-3-2-4-13(19)7-11/h2-7,9H,8,19H2,1H3.
What are the key properties of 3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one?
3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one has a molecular weight of 283.30 g/mol, XLogP of 3.41, 2 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-methylchromen-2-one is sourced from PubChem (CID 123603807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).