1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine

C17H17BrFNO — CID 107950500

IUPAC1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)CCCO2)c1cccc(Br)c1F
InChIInChI=1S/C17H17BrFNO/c1-20-17(13-5-2-6-14(18)16(13)19)12-7-8-15-11(10-12)4-3-9-21-15/h2,5-8,10,17,20H,3-4,9H2,1H3
InChIKeyKKDMPPMNPDFJFD-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.22
Rot. Bonds3

About 1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine

1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine (PubChem CID 107950500) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine
PubChem CID107950500
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine
SMILESCNC(c1ccc2c(c1)CCCO2)c1cccc(Br)c1F
InChIInChI=1S/C17H17BrFNO/c1-20-17(13-5-2-6-14(18)16(13)19)12-7-8-15-11(10-12)4-3-9-21-15/h2,5-8,10,17,20H,3-4,9H2,1H3
InChIKeyKKDMPPMNPDFJFD-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 62649347
1-(3,5-dibromophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine
CID 107979805
1-(5-bromo-2-chlorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine
CID 61026466
1-(2-bromo-5-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 43482575
1-(3,4-dihydro-2H-chromen-6-yl)-1-(3-fluoro-4-methylphenyl)-N-methylmethanamine
CID 61027481
1-(3-bromo-2,6-difluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 106944658
1-(5-bromothiophen-2-yl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine
CID 54908971
1-(3,4-dihydro-2H-chromen-6-yl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 61027887
1-(2,5-dibromophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 62200884
1-(3-bromo-2-fluorophenyl)-N-methyl-1-naphthalen-2-ylmethanamine
CID 106645505
1-(2-chlorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 43482503
[2,3-dihydro-1-benzofuran-5-yl-(2-fluoro-3-methylphenyl)methyl]hydrazine
CID 105333920

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine (CID 107950500) is 1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine is CNC(c1ccc2c(c1)CCCO2)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine?
The InChIKey is KKDMPPMNPDFJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-20-17(13-5-2-6-14(18)16(13)19)12-7-8-15-11(10-12)4-3-9-21-15/h2,5-8,10,17,20H,3-4,9H2,1H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine?
1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine has a molecular weight of 350.23 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine is sourced from PubChem (CID 107950500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).