4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine

C13H16BrF2NO — CID 107100728

IUPAC4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCCNC1c2c(Br)cc(F)c(F)c2OC1CC
InChIInChI=1S/C13H16BrF2NO/c1-3-5-17-12-9(4-2)18-13-10(12)7(14)6-8(15)11(13)16/h6,9,12,17H,3-5H2,1-2H3
InChIKeyPNIKNEAQIMDMTD-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.94
Rot. Bonds4

About 4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine

4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 107100728) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine
PubChem CID107100728
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCCCNC1c2c(Br)cc(F)c(F)c2OC1CC
InChIInChI=1S/C13H16BrF2NO/c1-3-5-17-12-9(4-2)18-13-10(12)7(14)6-8(15)11(13)16/h6,9,12,17H,3-5H2,1-2H3
InChIKeyPNIKNEAQIMDMTD-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.94
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

7-bromo-2-ethyl-5-fluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 64661426
5-bromo-2-ethyl-6-fluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 113304917
5,7-dibromo-2-ethyl-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 64720848
5-bromo-7-chloro-2-ethyl-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 64662423
N,2-diethyl-4,7-difluoro-2,3-dihydro-1-benzofuran-3-amine
CID 64660615
5-bromo-6-fluoro-N,2-dipropyl-2,3-dihydro-1-benzofuran-3-amine
CID 83049037
4,6-difluoro-N,2-dipropyl-2,3-dihydro-1-benzofuran-3-amine
CID 83049410
5-bromo-7-fluoro-N-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 83048927
6-bromo-5-fluoro-2-methyl-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 83233982
2-ethyl-5,6-dimethyl-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 64661620
2-ethyl-7-iodo-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 64663645
5-bromo-N,2-diethyl-6-fluoro-2,3-dihydro-1-benzofuran-3-amine
CID 115410622

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of 4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine (CID 107100728) is 4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for 4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for 4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine is CCCNC1c2c(Br)cc(F)c(F)c2OC1CC.
What is the InChIKey of 4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is PNIKNEAQIMDMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-3-5-17-12-9(4-2)18-13-10(12)7(14)6-8(15)11(13)16/h6,9,12,17H,3-5H2,1-2H3.
What are the key properties of 4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine?
4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 320.18 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-6,7-difluoro-N-propyl-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 107100728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).