5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline

C14H11BrClF2NO — CID 102852974

IUPAC5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
SMILESCOc1ccc(CNc2cc(Br)c(F)cc2F)cc1Cl
InChIInChI=1S/C14H11BrClF2NO/c1-20-14-3-2-8(4-10(14)16)7-19-13-5-9(15)11(17)6-12(13)18/h2-6,19H,7H2,1H3
InChIKeyWUXHMSZHKSHFCR-UHFFFAOYSA-N
MW362.60 g/mol
LogP5.00
Rot. Bonds4

About 5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline

5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline (PubChem CID 102852974) has the molecular formula C14H11BrClF2NO and a molecular weight of 362.60 g/mol. Its IUPAC name is 5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
PubChem CID102852974
Molecular FormulaC14H11BrClF2NO
Molecular Weight362.60 g/mol
Exact Mass360.97
IUPAC Name5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
SMILESCOc1ccc(CNc2cc(Br)c(F)cc2F)cc1Cl
InChIInChI=1S/C14H11BrClF2NO/c1-20-14-3-2-8(4-10(14)16)7-19-13-5-9(15)11(17)6-12(13)18/h2-6,19H,7H2,1H3
InChIKeyWUXHMSZHKSHFCR-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
N-[(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 65022563
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
2-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82762114
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 107591598
N-[(4-bromo-3-fluorophenyl)methyl]-2-chloro-4,5-dimethoxyaniline
CID 81431398
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
2,6-dibromo-N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylaniline
CID 65022685
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-iodoaniline
CID 107632263
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
N-[(3-bromo-4-chlorophenyl)methyl]-5-chloro-2-methoxyaniline
CID 83235721

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline (CID 102852974) is 5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline is COc1ccc(CNc2cc(Br)c(F)cc2F)cc1Cl.
What is the InChIKey of 5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline?
The InChIKey is WUXHMSZHKSHFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF2NO/c1-20-14-3-2-8(4-10(14)16)7-19-13-5-9(15)11(17)6-12(13)18/h2-6,19H,7H2,1H3.
What are the key properties of 5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline?
5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline has a molecular weight of 362.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 102852974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).