N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline

C14H13BrFNO — CID 784216

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline
SMILESCOc1ccc(CNc2cccc(F)c2)cc1Br
InChIInChI=1S/C14H13BrFNO/c1-18-14-6-5-10(7-13(14)15)9-17-12-4-2-3-11(16)8-12/h2-8,17H,9H2,1H3
InChIKeyKJHFOKLYIDHBEJ-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.21
Rot. Bonds4

About N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline

N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline (PubChem CID 784216) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline
PubChem CID784216
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline
SMILESCOc1ccc(CNc2cccc(F)c2)cc1Br
InChIInChI=1S/C14H13BrFNO/c1-18-14-6-5-10(7-13(14)15)9-17-12-4-2-3-11(16)8-12/h2-8,17H,9H2,1H3
InChIKeyKJHFOKLYIDHBEJ-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline (CID 784216) is N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline is COc1ccc(CNc2cccc(F)c2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline?
The InChIKey is KJHFOKLYIDHBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-18-14-6-5-10(7-13(14)15)9-17-12-4-2-3-11(16)8-12/h2-8,17H,9H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline?
N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline has a molecular weight of 310.17 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluoroaniline is sourced from PubChem (CID 784216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).