N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

C14H16BrF2NO — CID 107102905

IUPACN-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCc1c(CNCC(C)C)oc2c(F)c(F)cc(Br)c12
InChIInChI=1S/C14H16BrF2NO/c1-7(2)5-18-6-11-8(3)12-9(15)4-10(16)13(17)14(12)19-11/h4,7,18H,5-6H2,1-3H3
InChIKeySSRGHQUCWCRQBB-UHFFFAOYSA-N
MW332.19 g/mol
LogP4.53
Rot. Bonds4

About N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 107102905) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID107102905
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC NameN-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCc1c(CNCC(C)C)oc2c(F)c(F)cc(Br)c12
InChIInChI=1S/C14H16BrF2NO/c1-7(2)5-18-6-11-8(3)12-9(15)4-10(16)13(17)14(12)19-11/h4,7,18H,5-6H2,1-3H3
InChIKeySSRGHQUCWCRQBB-UHFFFAOYSA-N
XLogP4.53
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(7-bromo-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81048826
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377542
N-[(4,6-dichloro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81049245
N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114376798
N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine
CID 171906163
N-[[4,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377381
N-[(3,7-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81037510
N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842925
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81047737
N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377589
N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376782
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (CID 107102905) is N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is Cc1c(CNCC(C)C)oc2c(F)c(F)cc(Br)c12.
What is the InChIKey of N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is SSRGHQUCWCRQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c1-7(2)5-18-6-11-8(3)12-9(15)4-10(16)13(17)14(12)19-11/h4,7,18H,5-6H2,1-3H3.
What are the key properties of N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 332.19 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107102905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).