3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline

C15H14BrClFNO — CID 61167368

IUPAC3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H14BrClFNO/c1-20-9-12-13(16)3-2-4-15(12)19-8-10-5-6-11(18)7-14(10)17/h2-7,19H,8-9H2,1H3
InChIKeyWWROGEHVNSRUAN-UHFFFAOYSA-N
MW358.64 g/mol
LogP5.00
Rot. Bonds5

About 3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline

3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline (PubChem CID 61167368) has the molecular formula C15H14BrClFNO and a molecular weight of 358.64 g/mol. Its IUPAC name is 3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
PubChem CID61167368
Molecular FormulaC15H14BrClFNO
Molecular Weight358.64 g/mol
Exact Mass356.99
IUPAC Name3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H14BrClFNO/c1-20-9-12-13(16)3-2-4-15(12)19-8-10-5-6-11(18)7-14(10)17/h2-7,19H,8-9H2,1H3
InChIKeyWWROGEHVNSRUAN-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 81145860
3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452652
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile
CID 61167558
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186
2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 81270505
2,4-dibromo-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 63492584
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179
N-(1,3-benzodioxol-4-ylmethyl)-3-bromo-2-(methoxymethyl)aniline
CID 61168746
N-[(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 113470951
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methylaniline
CID 114251751

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline (CID 61167368) is 3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NCc1ccc(F)cc1Cl.
What is the InChIKey of 3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline?
The InChIKey is WWROGEHVNSRUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO/c1-20-9-12-13(16)3-2-4-15(12)19-8-10-5-6-11(18)7-14(10)17/h2-7,19H,8-9H2,1H3.
What are the key properties of 3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline?
3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline has a molecular weight of 358.64 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 61167368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).