4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline

C16H16BrClFN — CID 107571978

IUPAC4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline
SMILESCc1cc(NC(C)c2ccc(Cl)c(F)c2)cc(C)c1Br
InChIInChI=1S/C16H16BrClFN/c1-9-6-13(7-10(2)16(9)17)20-11(3)12-4-5-14(18)15(19)8-12/h4-8,11,20H,1-3H3
InChIKeyCRWQHYGYWISZJY-UHFFFAOYSA-N
MW356.67 g/mol
LogP6.03
Rot. Bonds3

About 4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline

4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline (PubChem CID 107571978) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline
PubChem CID107571978
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline
SMILESCc1cc(NC(C)c2ccc(Cl)c(F)c2)cc(C)c1Br
InChIInChI=1S/C16H16BrClFN/c1-9-6-13(7-10(2)16(9)17)20-11(3)12-4-5-14(18)15(19)8-12/h4-8,11,20H,1-3H3
InChIKeyCRWQHYGYWISZJY-UHFFFAOYSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline
CID 83069708
3,4-dichloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069760
N-[1-(4-chloro-3-fluorophenyl)ethyl]-6-methylpyridin-3-amine
CID 83069397
3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069843
4-bromo-N-[1-(4-bromophenyl)ethyl]-3,5-dimethylaniline
CID 107572230
N-[1-(4-bromophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 43721439
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-fluoro-2-methylaniline
CID 83069686
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 83057829
2-bromo-6-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-fluoroaniline
CID 107610390
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,4,6-trifluoroaniline
CID 83069311
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,6-difluoroaniline
CID 83069531
N-[1-(3,4-dichlorophenyl)ethyl]-3-fluoro-4-methylaniline
CID 43110873

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline?
The IUPAC name of 4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline (CID 107571978) is 4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline.
What is the SMILES notation for 4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline?
The canonical SMILES for 4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline is Cc1cc(NC(C)c2ccc(Cl)c(F)c2)cc(C)c1Br.
What is the InChIKey of 4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline?
The InChIKey is CRWQHYGYWISZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-9-6-13(7-10(2)16(9)17)20-11(3)12-4-5-14(18)15(19)8-12/h4-8,11,20H,1-3H3.
What are the key properties of 4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline?
4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline has a molecular weight of 356.67 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,5-dimethylaniline is sourced from PubChem (CID 107571978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).