4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline

C16H12BrF2NO — CID 107609925

IUPAC4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
SMILESCc1oc2ccccc2c1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C16H12BrF2NO/c1-9-11(10-4-2-3-5-16(10)21-9)8-20-15-7-13(18)12(17)6-14(15)19/h2-7,20H,8H2,1H3
InChIKeyAUGSDHMSAHBEJN-UHFFFAOYSA-N
MW352.18 g/mol
LogP5.39
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline

4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline (PubChem CID 107609925) has the molecular formula C16H12BrF2NO and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
PubChem CID107609925
Molecular FormulaC16H12BrF2NO
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
SMILESCc1oc2ccccc2c1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C16H12BrF2NO/c1-9-11(10-4-2-3-5-16(10)21-9)8-20-15-7-13(18)12(17)6-14(15)19/h2-7,20H,8H2,1H3
InChIKeyAUGSDHMSAHBEJN-UHFFFAOYSA-N
XLogP5.39
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.18
LogP ≤ 55.39
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

5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107591634
4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107632422
2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline
CID 43665979
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2,5-difluoroaniline
CID 107609488
4-bromo-2,5-difluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114015399
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
CID 107609618
4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 107609889
4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107609530
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609933
2,2-difluoro-3-[(2-methyl-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 113462728
5-chloro-4-[(2-methyl-1-benzofuran-3-yl)methylamino]-1H-pyridazin-6-one
CID 122143383
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43666009

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline (CID 107609925) is 4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline is Cc1oc2ccccc2c1CNc1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
The InChIKey is AUGSDHMSAHBEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO/c1-9-11(10-4-2-3-5-16(10)21-9)8-20-15-7-13(18)12(17)6-14(15)19/h2-7,20H,8H2,1H3.
What are the key properties of 4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline has a molecular weight of 352.18 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline is sourced from PubChem (CID 107609925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).