(3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine

C13H15ClFNO — CID 114377719

IUPAC(3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine
SMILESCC(C)(C)c1c(CN)oc2c(F)c(Cl)ccc12
InChIInChI=1S/C13H15ClFNO/c1-13(2,3)10-7-4-5-8(14)11(15)12(7)17-9(10)6-16/h4-5H,6,16H2,1-3H3
InChIKeyURAGIDKFSXIEHM-UHFFFAOYSA-N
MW255.72 g/mol
LogP3.98
Rot. Bonds1

About (3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine

(3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine (PubChem CID 114377719) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is (3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine
PubChem CID114377719
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name(3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine
SMILESCC(C)(C)c1c(CN)oc2c(F)c(Cl)ccc12
InChIInChI=1S/C13H15ClFNO/c1-13(2,3)10-7-4-5-8(14)11(15)12(7)17-9(10)6-16/h4-5H,6,16H2,1-3H3
InChIKeyURAGIDKFSXIEHM-UHFFFAOYSA-N
XLogP3.98
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine?
The IUPAC name of (3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine (CID 114377719) is (3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine is CC(C)(C)c1c(CN)oc2c(F)c(Cl)ccc12.
What is the InChIKey of (3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine?
The InChIKey is URAGIDKFSXIEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-13(2,3)10-7-4-5-8(14)11(15)12(7)17-9(10)6-16/h4-5H,6,16H2,1-3H3.
What are the key properties of (3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine?
(3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine has a molecular weight of 255.72 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 114377719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).