N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline

C14H11BrF3NO — CID 106263207

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCc2c(F)ccc(Br)c2F)cc1F
InChIInChI=1S/C14H11BrF3NO/c1-20-13-5-2-8(6-12(13)17)19-7-9-11(16)4-3-10(15)14(9)18/h2-6,19H,7H2,1H3
InChIKeyQKDOIBDCFYNLAM-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.49
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline

N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline (PubChem CID 106263207) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline
PubChem CID106263207
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCc2c(F)ccc(Br)c2F)cc1F
InChIInChI=1S/C14H11BrF3NO/c1-20-13-5-2-8(6-12(13)17)19-7-9-11(16)4-3-10(15)14(9)18/h2-6,19H,7H2,1H3
InChIKeyQKDOIBDCFYNLAM-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoroaniline
CID 106263519
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380671
N-[(3-bromo-2,6-difluorophenyl)methyl]-3,5-dichloroaniline
CID 106263110
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43775873
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318
N-[(2,5-dichlorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 65315852
2-[(3-fluoro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61263249
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 106263819

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline (CID 106263207) is N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline is COc1ccc(NCc2c(F)ccc(Br)c2F)cc1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline?
The InChIKey is QKDOIBDCFYNLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-20-13-5-2-8(6-12(13)17)19-7-9-11(16)4-3-10(15)14(9)18/h2-6,19H,7H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline?
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline has a molecular weight of 346.15 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 106263207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).