N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine

C17H23BrFNO — CID 114377542

IUPACN-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1oc2c(Br)ccc(F)c2c1CC(C)C
InChIInChI=1S/C17H23BrFNO/c1-10(2)7-12-15(9-20-8-11(3)4)21-17-13(18)5-6-14(19)16(12)17/h5-6,10-11,20H,7-9H2,1-4H3
InChIKeyFQKFGCMZNFJHDK-UHFFFAOYSA-N
MW356.28 g/mol
LogP5.28
Rot. Bonds6

About N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine

N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 114377542) has the molecular formula C17H23BrFNO and a molecular weight of 356.28 g/mol. Its IUPAC name is N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID114377542
Molecular FormulaC17H23BrFNO
Molecular Weight356.28 g/mol
Exact Mass355.09
IUPAC NameN-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1oc2c(Br)ccc(F)c2c1CC(C)C
InChIInChI=1S/C17H23BrFNO/c1-10(2)7-12-15(9-20-8-11(3)4)21-17-13(18)5-6-14(19)16(12)17/h5-6,10-11,20H,7-9H2,1-4H3
InChIKeyFQKFGCMZNFJHDK-UHFFFAOYSA-N
XLogP5.28
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.28
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377381
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377531
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 107102905
N-[[4-fluoro-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]cyclopropanamine
CID 102990769
N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 107662994
N-[(7-bromo-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81048826
N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376782
N-[[6,7-dichloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114375472
3-(3-bromo-2,6-difluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 106943534
N-[[7-ethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376971
N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114376798

Frequently Asked Questions

What is the IUPAC name of N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine (CID 114377542) is N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1oc2c(Br)ccc(F)c2c1CC(C)C.
What is the InChIKey of N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is FQKFGCMZNFJHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO/c1-10(2)7-12-15(9-20-8-11(3)4)21-17-13(18)5-6-14(19)16(12)17/h5-6,10-11,20H,7-9H2,1-4H3.
What are the key properties of N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 356.28 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114377542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).