4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline

C13H8BrClF3N — CID 114487594

IUPAC4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline
SMILESFc1cc(Br)cc(F)c1NCc1cccc(Cl)c1F
InChIInChI=1S/C13H8BrClF3N/c14-8-4-10(16)13(11(17)5-8)19-6-7-2-1-3-9(15)12(7)18/h1-5,19H,6H2
InChIKeyBNICXHDWFXCOCL-UHFFFAOYSA-N
MW350.57 g/mol
LogP5.13
Rot. Bonds3

About 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline

4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline (PubChem CID 114487594) has the molecular formula C13H8BrClF3N and a molecular weight of 350.57 g/mol. Its IUPAC name is 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline
PubChem CID114487594
Molecular FormulaC13H8BrClF3N
Molecular Weight350.57 g/mol
Exact Mass348.95
IUPAC Name4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline
SMILESFc1cc(Br)cc(F)c1NCc1cccc(Cl)c1F
InChIInChI=1S/C13H8BrClF3N/c14-8-4-10(16)13(11(17)5-8)19-6-7-2-1-3-9(15)12(7)18/h1-5,19H,6H2
InChIKeyBNICXHDWFXCOCL-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[(2,3-difluorophenyl)methyl]-2,6-difluoroaniline
CID 65469109
2,4,6-trichloro-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487265
2-[(4-bromo-2,6-difluoroanilino)methyl]phenol
CID 65468718
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469947
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,6-difluoroaniline
CID 66155639
4-bromo-2,6-difluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 65468894
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65467746
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469956
N-[(4-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 43093210
2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol
CID 112606366
5-bromo-1-[(3-chloro-2-fluorophenyl)methoxy]-2,3-difluorobenzene
CID 107098749
N-benzyl-4-bromo-2,6-difluoroaniline
CID 65469115

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline?
The IUPAC name of 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline (CID 114487594) is 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline is Fc1cc(Br)cc(F)c1NCc1cccc(Cl)c1F.
What is the InChIKey of 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline?
The InChIKey is BNICXHDWFXCOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF3N/c14-8-4-10(16)13(11(17)5-8)19-6-7-2-1-3-9(15)12(7)18/h1-5,19H,6H2.
What are the key properties of 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline?
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline has a molecular weight of 350.57 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline is sourced from PubChem (CID 114487594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).