N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

C16H21ClFNO — CID 114377736

IUPACN-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1oc2c(F)c(Cl)ccc2c1C(C)C
InChIInChI=1S/C16H21ClFNO/c1-9(2)7-19-8-13-14(10(3)4)11-5-6-12(17)15(18)16(11)20-13/h5-6,9-10,19H,7-8H2,1-4H3
InChIKeyRIEXLUYABUCEIO-UHFFFAOYSA-N
MW297.80 g/mol
LogP5.09
Rot. Bonds5

About N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 114377736) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID114377736
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC NameN-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1oc2c(F)c(Cl)ccc2c1C(C)C
InChIInChI=1S/C16H21ClFNO/c1-9(2)7-19-8-13-14(10(3)4)11-5-6-12(17)15(18)16(11)20-13/h5-6,9-10,19H,7-8H2,1-4H3
InChIKeyRIEXLUYABUCEIO-UHFFFAOYSA-N
XLogP5.09
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.80
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377730
N-[(6-chloro-3-ethyl-7-fluoro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 116691518
N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114376798
N-[[6,7-dichloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114375472
N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842966
N-[(6-methoxy-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114374981
N-[(7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377094
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81047737
N-[(5-chloro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
CID 114375532
N-[(7-chloro-4-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376933
(3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine
CID 114377719
N-[[4,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377381

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (CID 114377736) is N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1oc2c(F)c(Cl)ccc2c1C(C)C.
What is the InChIKey of N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is RIEXLUYABUCEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-9(2)7-19-8-13-14(10(3)4)11-5-6-12(17)15(18)16(11)20-13/h5-6,9-10,19H,7-8H2,1-4H3.
What are the key properties of N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 297.80 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114377736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).