N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline

C14H12Br2FNO — CID 114838318

IUPACN-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2ccc(Br)c(Br)c2)ccc1F
InChIInChI=1S/C14H12Br2FNO/c1-19-14-7-10(3-5-13(14)17)18-8-9-2-4-11(15)12(16)6-9/h2-7,18H,8H2,1H3
InChIKeyZBSWNPOUIUSDPI-UHFFFAOYSA-N
MW389.06 g/mol
LogP4.97
Rot. Bonds4

About N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline

N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline (PubChem CID 114838318) has the molecular formula C14H12Br2FNO and a molecular weight of 389.06 g/mol. Its IUPAC name is N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline.

Molecular Properties

Compound NameN-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
PubChem CID114838318
Molecular FormulaC14H12Br2FNO
Molecular Weight389.06 g/mol
Exact Mass386.93
IUPAC NameN-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
SMILESCOc1cc(NCc2ccc(Br)c(Br)c2)ccc1F
InChIInChI=1S/C14H12Br2FNO/c1-19-14-7-10(3-5-13(14)17)18-8-9-2-4-11(15)12(16)6-9/h2-7,18H,8H2,1H3
InChIKeyZBSWNPOUIUSDPI-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.06
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
CID 43717333
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114838369
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
N-[(3-bromothiophen-2-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838312
4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82857502
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline?
The IUPAC name of N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline (CID 114838318) is N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline.
What is the SMILES notation for N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline?
The canonical SMILES for N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline is COc1cc(NCc2ccc(Br)c(Br)c2)ccc1F.
What is the InChIKey of N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline?
The InChIKey is ZBSWNPOUIUSDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2FNO/c1-19-14-7-10(3-5-13(14)17)18-8-9-2-4-11(15)12(16)6-9/h2-7,18H,8H2,1H3.
What are the key properties of N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline?
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline has a molecular weight of 389.06 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline is sourced from PubChem (CID 114838318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).