N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline

C16H16BrF2NO — CID 43765090

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline
SMILESCCc1cccc(NCc2cc(Br)ccc2OC(F)F)c1
InChIInChI=1S/C16H16BrF2NO/c1-2-11-4-3-5-14(8-11)20-10-12-9-13(17)6-7-15(12)21-16(18)19/h3-9,16,20H,2,10H2,1H3
InChIKeyABWZIRHFZMGACD-UHFFFAOYSA-N
MW356.21 g/mol
LogP5.22
Rot. Bonds6

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline (PubChem CID 43765090) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline
PubChem CID43765090
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline
SMILESCCc1cccc(NCc2cc(Br)ccc2OC(F)F)c1
InChIInChI=1S/C16H16BrF2NO/c1-2-11-4-3-5-14(8-11)20-10-12-9-13(17)6-7-15(12)21-16(18)19/h3-9,16,20H,2,10H2,1H3
InChIKeyABWZIRHFZMGACD-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.21
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline (CID 43765090) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline is CCc1cccc(NCc2cc(Br)ccc2OC(F)F)c1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline?
The InChIKey is ABWZIRHFZMGACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-2-11-4-3-5-14(8-11)20-10-12-9-13(17)6-7-15(12)21-16(18)19/h3-9,16,20H,2,10H2,1H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethylaniline has a molecular weight of 356.21 g/mol, XLogP of 5.22, 6 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]-3-ethylaniline is sourced from PubChem (CID 43765090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).