2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline

C14H11BrF3NO — CID 153253372

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline
SMILESCOc1cc(F)c(F)c(Cc2ccc(Br)cc2F)c1N
InChIInChI=1S/C14H11BrF3NO/c1-20-12-6-11(17)13(18)9(14(12)19)4-7-2-3-8(15)5-10(7)16/h2-3,5-6H,4,19H2,1H3
InChIKeyWTTZVHLGJWUDAQ-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.05
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline

2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline (PubChem CID 153253372) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline
PubChem CID153253372
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline
SMILESCOc1cc(F)c(F)c(Cc2ccc(Br)cc2F)c1N
InChIInChI=1S/C14H11BrF3NO/c1-20-12-6-11(17)13(18)9(14(12)19)4-7-2-3-8(15)5-10(7)16/h2-3,5-6H,4,19H2,1H3
InChIKeyWTTZVHLGJWUDAQ-UHFFFAOYSA-N
XLogP4.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115844728
2-(4-bromo-2-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 115844636
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
2-(4-bromo-2-fluorophenyl)-1-(2,3-dimethoxyphenyl)ethanamine
CID 105137154
1-(4-bromo-2-fluorophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 62602156
1-[4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 60877895
N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 43230891
2-(4-bromo-2-fluorophenyl)-1-(3-methoxy-4-pyridinyl)ethanamine
CID 105065429
N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
CID 43233998
N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline
CID 62810813
1-(4-bromo-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 114905993
2-(5-bromo-2-fluorophenyl)-1-(4-bromo-2-methoxyphenyl)ethanamine
CID 115839848

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline (CID 153253372) is 2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline is COc1cc(F)c(F)c(Cc2ccc(Br)cc2F)c1N.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline?
The InChIKey is WTTZVHLGJWUDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-20-12-6-11(17)13(18)9(14(12)19)4-7-2-3-8(15)5-10(7)16/h2-3,5-6H,4,19H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline?
2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline has a molecular weight of 346.15 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-3,4-difluoro-6-methoxyaniline is sourced from PubChem (CID 153253372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).