4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline

C14H13BrFNO — CID 79708992

IUPAC4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline
SMILESCNc1ccc(OCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C14H13BrFNO/c1-17-13-2-4-14(5-3-13)18-9-10-6-11(15)8-12(16)7-10/h2-8,17H,9H2,1H3
InChIKeySKPNVOSJHUBAHM-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.21
Rot. Bonds4

About 4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline

4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline (PubChem CID 79708992) has the molecular formula C14H13BrFNO and a molecular weight of 310.17 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline
PubChem CID79708992
Molecular FormulaC14H13BrFNO
Molecular Weight310.17 g/mol
Exact Mass309.02
IUPAC Name4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline
SMILESCNc1ccc(OCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C14H13BrFNO/c1-17-13-2-4-14(5-3-13)18-9-10-6-11(15)8-12(16)7-10/h2-8,17H,9H2,1H3
InChIKeySKPNVOSJHUBAHM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-fluoro-5-[(4-fluorophenoxy)methyl]benzene
CID 79702949
1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]-N-ethylethanamine
CID 79697854
1-bromo-3-[(3-bromo-4-fluorophenoxy)methyl]-5-fluorobenzene
CID 83233067
4-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-ol
CID 79698405
1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 79700300
4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline
CID 61026935
1-bromo-3-[(3-chlorophenoxy)methyl]-5-fluorobenzene
CID 79701274
N-[[3-[(3-bromo-5-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 79697849
1-[3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 79704143
N-methyl-4-phenylmethoxyaniline;hydrochloride
CID 75481675
1-[3-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 79703239
1-[2-[(3-bromo-5-fluorophenyl)methoxy]-4-fluorophenyl]-N-methylethanamine
CID 79698106

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline (CID 79708992) is 4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline is CNc1ccc(OCc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline?
The InChIKey is SKPNVOSJHUBAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO/c1-17-13-2-4-14(5-3-13)18-9-10-6-11(15)8-12(16)7-10/h2-8,17H,9H2,1H3.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline?
4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline 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 4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline is sourced from PubChem (CID 79708992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).