N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline

C15H14Br2FNO — CID 43764382

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline
SMILESCOc1c(Br)cc(Br)cc1CNc1ccc(C)c(F)c1
InChIInChI=1S/C15H14Br2FNO/c1-9-3-4-12(7-14(9)18)19-8-10-5-11(16)6-13(17)15(10)20-2/h3-7,19H,8H2,1-2H3
InChIKeyNTCKEWVMHPFDMJ-UHFFFAOYSA-N
MW403.09 g/mol
LogP5.28
Rot. Bonds4

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline (PubChem CID 43764382) has the molecular formula C15H14Br2FNO and a molecular weight of 403.09 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline
PubChem CID43764382
Molecular FormulaC15H14Br2FNO
Molecular Weight403.09 g/mol
Exact Mass400.94
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline
SMILESCOc1c(Br)cc(Br)cc1CNc1ccc(C)c(F)c1
InChIInChI=1S/C15H14Br2FNO/c1-9-3-4-12(7-14(9)18)19-8-10-5-11(16)6-13(17)15(10)20-2/h3-7,19H,8H2,1-2H3
InChIKeyNTCKEWVMHPFDMJ-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.09
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43775873
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-5-fluoro-2-methylaniline
CID 43764075
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-2-methylaniline
CID 63454694
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43786400
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43762467
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788545
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)methanamine
CID 43221034
5-bromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 63456231
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
2-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-methylaniline
CID 43772623
2-bromo-6-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-fluoroaniline
CID 107610436

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline (CID 43764382) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline is COc1c(Br)cc(Br)cc1CNc1ccc(C)c(F)c1.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline?
The InChIKey is NTCKEWVMHPFDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2FNO/c1-9-3-4-12(7-14(9)18)19-8-10-5-11(16)6-13(17)15(10)20-2/h3-7,19H,8H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline has a molecular weight of 403.09 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline is sourced from PubChem (CID 43764382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).