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

C15H19ClFNO — CID 114377730

IUPACN-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(F)c(Cl)ccc2c1C(C)C
InChIInChI=1S/C15H19ClFNO/c1-4-7-18-8-12-13(9(2)3)10-5-6-11(16)14(17)15(10)19-12/h5-6,9,18H,4,7-8H2,1-3H3
InChIKeyTVVXWAODFDEKNZ-UHFFFAOYSA-N
MW283.77 g/mol
LogP4.85
Rot. Bonds5

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

N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 114377730) has the molecular formula C15H19ClFNO and a molecular weight of 283.77 g/mol. Its IUPAC name is N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID114377730
Molecular FormulaC15H19ClFNO
Molecular Weight283.77 g/mol
Exact Mass283.11
IUPAC NameN-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(F)c(Cl)ccc2c1C(C)C
InChIInChI=1S/C15H19ClFNO/c1-4-7-18-8-12-13(9(2)3)10-5-6-11(16)14(17)15(10)19-12/h5-6,9,18H,4,7-8H2,1-3H3
InChIKeyTVVXWAODFDEKNZ-UHFFFAOYSA-N
XLogP4.85
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.77
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114377736
N-[(7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377094
N-[(6-chloro-3-ethyl-7-fluoro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 116691518
N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 102990738
N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377274
N-[(3-propan-2-yl-7-propoxy-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114376818
N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104842849
N-[(7-chloro-4-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376933
N-[(7-methoxy-5-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114375018
N-[[3,7-di(propan-2-yl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376666
N-[(3-ethyl-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843012
N-[(5-chloro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
CID 114375532

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine (CID 114377730) is N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNCc1oc2c(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]propan-1-amine?
The InChIKey is TVVXWAODFDEKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO/c1-4-7-18-8-12-13(9(2)3)10-5-6-11(16)14(17)15(10)19-12/h5-6,9,18H,4,7-8H2,1-3H3.
What are the key properties of N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 283.77 g/mol, XLogP of 4.85, 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]propan-1-amine is sourced from PubChem (CID 114377730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).