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

C14H11BrF3NO — CID 62810813

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline
SMILESCOc1ccc(Br)cc1CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H11BrF3NO/c1-20-13-3-2-9(15)4-8(13)7-19-10-5-11(16)14(18)12(17)6-10/h2-6,19H,7H2,1H3
InChIKeyZEZBGIZTILCKID-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.49
Rot. Bonds4

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

N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline (PubChem CID 62810813) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline
PubChem CID62810813
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline
SMILESCOc1ccc(Br)cc1CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H11BrF3NO/c1-20-13-3-2-9(15)4-8(13)7-19-10-5-11(16)14(18)12(17)6-10/h2-6,19H,7H2,1H3
InChIKeyZEZBGIZTILCKID-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': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoro-5-methylaniline
CID 79055350
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380671
N-[(5-bromo-2-methoxyphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818043
5-[(5-bromo-2-methoxyphenyl)methylamino]-2-fluorobenzamide
CID 43705314
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline
CID 43217319
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoroaniline
CID 107633175
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 63449111
N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 784383

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline (CID 62810813) is N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline is COc1ccc(Br)cc1CNc1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline?
The InChIKey is ZEZBGIZTILCKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c1-20-13-3-2-9(15)4-8(13)7-19-10-5-11(16)14(18)12(17)6-10/h2-6,19H,7H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline?
N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline 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-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline is sourced from PubChem (CID 62810813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).