3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine

C18H17Br2ClF3N — CID 57025297

IUPAC3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine
SMILESCNC(CC(C)c1cccc(C(F)(F)F)c1Cl)c1c(Br)cccc1Br
InChIInChI=1S/C18H17Br2ClF3N/c1-10(11-5-3-6-12(17(11)21)18(22,23)24)9-15(25-2)16-13(19)7-4-8-14(16)20/h3-8,10,15,25H,9H2,1-2H3
InChIKeyYWFUTMCVWJYZLC-UHFFFAOYSA-N
MW499.60 g/mol
LogP7.34
Rot. Bonds5

About 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine

3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine (PubChem CID 57025297) has the molecular formula C18H17Br2ClF3N and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine
PubChem CID57025297
Molecular FormulaC18H17Br2ClF3N
Molecular Weight499.60 g/mol
Exact Mass496.94
IUPAC Name3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine
SMILESCNC(CC(C)c1cccc(C(F)(F)F)c1Cl)c1c(Br)cccc1Br
InChIInChI=1S/C18H17Br2ClF3N/c1-10(11-5-3-6-12(17(11)21)18(22,23)24)9-15(25-2)16-13(19)7-4-8-14(16)20/h3-8,10,15,25H,9H2,1-2H3
InChIKeyYWFUTMCVWJYZLC-UHFFFAOYSA-N
XLogP7.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-[1-[4-bromo-3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methylethanamine
CID 12149040
(2R)-1-(3-bromo-4-fluorophenyl)-2-(4-chloro-3-methylphenyl)butan-1-amine
CID 67537218
(S)-(2-Chloro-3-trifluoromethyl-benzyl)(2-phenyl-propyl)-amine
CID 68817028
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenylpropan-1-amine
CID 68817029
(2R)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenylpropan-1-amine
CID 69252519
N-(2-Chloro-3-trifluoromethylbenzyl)-2-phenyl-4-methylpentylamine
CID 69253156
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine;propanedioic acid
CID 88525945
[2-bromo-4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 134221963
1-[4-[[(2-bromophenyl)methyl-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]amino]methyl]cyclohexyl]-N-methylmethanamine
CID 142934380
1-[(2-Bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3511208
1-[(2-Bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3849220
1-[(2-Bromophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 5108323

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine?
The IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine (CID 57025297) is 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine.
What is the SMILES notation for 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine?
The canonical SMILES for 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine is CNC(CC(C)c1cccc(C(F)(F)F)c1Cl)c1c(Br)cccc1Br.
What is the InChIKey of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine?
The InChIKey is YWFUTMCVWJYZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2ClF3N/c1-10(11-5-3-6-12(17(11)21)18(22,23)24)9-15(25-2)16-13(19)7-4-8-14(16)20/h3-8,10,15,25H,9H2,1-2H3.
What are the key properties of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine?
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine has a molecular weight of 499.60 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine is sourced from PubChem (CID 57025297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).