N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine

C13H15ClFNO — CID 81048856

IUPACN-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCc1c(CNC(C)C)oc2c(Cl)cc(F)cc12
InChIInChI=1S/C13H15ClFNO/c1-7(2)16-6-12-8(3)10-4-9(15)5-11(14)13(10)17-12/h4-5,7,16H,6H2,1-3H3
InChIKeyVNBHEYIXVMRMEQ-UHFFFAOYSA-N
MW255.72 g/mol
LogP4.03
Rot. Bonds3

About N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine

N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine (PubChem CID 81048856) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
PubChem CID81048856
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC NameN-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
SMILESCc1c(CNC(C)C)oc2c(Cl)cc(F)cc12
InChIInChI=1S/C13H15ClFNO/c1-7(2)16-6-12-8(3)10-4-9(15)5-11(14)13(10)17-12/h4-5,7,16H,6H2,1-3H3
InChIKeyVNBHEYIXVMRMEQ-UHFFFAOYSA-N
XLogP4.03
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81050139
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81047737
N-[(7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377094
N-[(4,6-difluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81048867
N-[(7-chloro-3-cyclopropyl-5-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 114377233
N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 113459820
N-[(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81049925
N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376058
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81047415
N-[(7-bromo-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
CID 81048068
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662972
N-[(5-tert-butyl-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81049022

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine (CID 81048856) is N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine is Cc1c(CNC(C)C)oc2c(Cl)cc(F)cc12.
What is the InChIKey of N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine?
The InChIKey is VNBHEYIXVMRMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-7(2)16-6-12-8(3)10-4-9(15)5-11(14)13(10)17-12/h4-5,7,16H,6H2,1-3H3.
What are the key properties of N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine?
N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine has a molecular weight of 255.72 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 81048856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).