N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline

C15H13BrF3NO — CID 43764858

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)ccc1NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C15H13BrF3NO/c1-9-6-12(17)3-4-13(9)20-8-10-7-11(16)2-5-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyNVQTZWSGIJNDCB-UHFFFAOYSA-N
MW360.17 g/mol
LogP5.11
Rot. Bonds5

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline (PubChem CID 43764858) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline
PubChem CID43764858
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)ccc1NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C15H13BrF3NO/c1-9-6-12(17)3-4-13(9)20-8-10-7-11(16)2-5-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyNVQTZWSGIJNDCB-UHFFFAOYSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.17
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylaniline
CID 43765856
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethylaniline
CID 81289888
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline
CID 43758567
4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline
CID 107582286
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline
CID 43425414
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 1115738
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]aniline
CID 43762816
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoroaniline
CID 107633175
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline (CID 43764858) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline is Cc1cc(F)ccc1NCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline?
The InChIKey is NVQTZWSGIJNDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-9-6-12(17)3-4-13(9)20-8-10-7-11(16)2-5-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline has a molecular weight of 360.17 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline is sourced from PubChem (CID 43764858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).