2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline

C15H13BrClF2NO — CID 81269412

IUPAC2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline
SMILESCC(Nc1cc(Cl)ccc1Br)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H13BrClF2NO/c1-9(20-14-8-11(17)4-7-13(14)16)10-2-5-12(6-3-10)21-15(18)19/h2-9,15,20H,1H3
InChIKeyCFESMEHHVNLVSX-UHFFFAOYSA-N
MW376.63 g/mol
LogP5.88
Rot. Bonds5

About 2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline

2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline (PubChem CID 81269412) has the molecular formula C15H13BrClF2NO and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline
PubChem CID81269412
Molecular FormulaC15H13BrClF2NO
Molecular Weight376.63 g/mol
Exact Mass374.98
IUPAC Name2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline
SMILESCC(Nc1cc(Cl)ccc1Br)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H13BrClF2NO/c1-9(20-14-8-11(17)4-7-13(14)16)10-2-5-12(6-3-10)21-15(18)19/h2-9,15,20H,1H3
InChIKeyCFESMEHHVNLVSX-UHFFFAOYSA-N
XLogP5.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43104475
2-bromo-5-chloro-N-(1-naphthalen-2-ylethyl)aniline
CID 81268026
2-bromo-5-chloro-N-[1-(3-fluoro-4-methylphenyl)ethyl]aniline
CID 81271462
2,5-dibromo-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43736715
2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 82745570
2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline
CID 81269540
2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline
CID 107598304
5-chloro-N-[1-(4-chlorophenyl)ethyl]-2-fluoroaniline
CID 43381921
2,5-dibromo-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43736803
5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43555336
2-bromo-5-chloro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 81271203
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile
CID 133350712

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline (CID 81269412) is 2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline is CC(Nc1cc(Cl)ccc1Br)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline?
The InChIKey is CFESMEHHVNLVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF2NO/c1-9(20-14-8-11(17)4-7-13(14)16)10-2-5-12(6-3-10)21-15(18)19/h2-9,15,20H,1H3.
What are the key properties of 2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline?
2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline has a molecular weight of 376.63 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline is sourced from PubChem (CID 81269412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).