1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine

C17H17ClFNO — CID 105173580

IUPAC1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
SMILESCNC(c1ccc(Cl)cc1F)C1OCCc2ccccc21
InChIInChI=1S/C17H17ClFNO/c1-20-16(14-7-6-12(18)10-15(14)19)17-13-5-3-2-4-11(13)8-9-21-17/h2-7,10,16-17,20H,8-9H2,1H3
InChIKeyMSGYRHRKGZBZBC-UHFFFAOYSA-N
MW305.78 g/mol
LogP4.05
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine

1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine (PubChem CID 105173580) has the molecular formula C17H17ClFNO and a molecular weight of 305.78 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
PubChem CID105173580
Molecular FormulaC17H17ClFNO
Molecular Weight305.78 g/mol
Exact Mass305.10
IUPAC Name1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
SMILESCNC(c1ccc(Cl)cc1F)C1OCCc2ccccc21
InChIInChI=1S/C17H17ClFNO/c1-20-16(14-7-6-12(18)10-15(14)19)17-13-5-3-2-4-11(13)8-9-21-17/h2-7,10,16-17,20H,8-9H2,1H3
InChIKeyMSGYRHRKGZBZBC-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 105094435
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-phenylmethanamine
CID 105083589
[(3,5-difluorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methyl]hydrazine
CID 105301905
1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 106656386
3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine
CID 103397447
(2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 107515266
(2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 107516255
2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105135677
1-(4-chloro-2-fluorophenyl)-1-(2-ethyloxolan-3-yl)-N-methylmethanamine
CID 114104480
2-(2,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanol
CID 105086757
1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105189671
[3,4-dihydro-1H-isochromen-1-yl-(2,5-dimethylphenyl)methyl]hydrazine
CID 105292632

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine (CID 105173580) is 1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine is CNC(c1ccc(Cl)cc1F)C1OCCc2ccccc21.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The InChIKey is MSGYRHRKGZBZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO/c1-20-16(14-7-6-12(18)10-15(14)19)17-13-5-3-2-4-11(13)8-9-21-17/h2-7,10,16-17,20H,8-9H2,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine has a molecular weight of 305.78 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine is sourced from PubChem (CID 105173580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).