1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine

C18H19BrF3N — CID 10317967

IUPAC1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(C(F)(F)F)c(Br)c1C(C)c1ccccc1
InChIInChI=1S/C18H19BrF3N/c1-11(13-7-5-4-6-8-13)16-14(12(2)23-3)9-10-15(17(16)19)18(20,21)22/h4-12,23H,1-3H3
InChIKeyYSGREQVIJKVCDS-UHFFFAOYSA-N
MW386.26 g/mol
LogP5.90
Rot. Bonds4

About 1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine

1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine (PubChem CID 10317967) has the molecular formula C18H19BrF3N and a molecular weight of 386.26 g/mol. Its IUPAC name is 1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine
PubChem CID10317967
Molecular FormulaC18H19BrF3N
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Name1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(C(F)(F)F)c(Br)c1C(C)c1ccccc1
InChIInChI=1S/C18H19BrF3N/c1-11(13-7-5-4-6-8-13)16-14(12(2)23-3)9-10-15(17(16)19)18(20,21)22/h4-12,23H,1-3H3
InChIKeyYSGREQVIJKVCDS-UHFFFAOYSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.26
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1S,2R)-N-[(3-bromophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 145990550
trans-(1S,2R)-N-[(2-bromophenyl)methyl]-2-phenylcyclopropan-1-amine
CID 145994210
1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 43079351
1-[2-[1-[4-bromo-3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methylethanamine
CID 12149040
4-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-3-phenylbutan-1-amine
CID 20067852
N-methyl-1-[2-[1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanamine
CID 23510495
N-methyl-1-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethanamine
CID 23510496
N-[[3-bromo-5-[(3-fluorophenyl)methyl]-4-methylphenyl]methyl]cyclopropanamine
CID 58170925
N-(2-Bromo-4-methyl-5-(trifluoromethyl)benzyl)(3,5-bis(trifluoromethyl)phenyl)methanamine
CID 58968728
5-Bromo-1-(4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline
CID 59536272
(1S)-1-(1-Bromonaphthalen-2-YL)-2,2,2-trifluoroethanamine
CID 66512546
(3-Bromo-5-trifluoromethyl-benzyl)-isopropyl-amine
CID 66872334

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine (CID 10317967) is 1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine is CNC(C)c1ccc(C(F)(F)F)c(Br)c1C(C)c1ccccc1.
What is the InChIKey of 1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine?
The InChIKey is YSGREQVIJKVCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N/c1-11(13-7-5-4-6-8-13)16-14(12(2)23-3)9-10-15(17(16)19)18(20,21)22/h4-12,23H,1-3H3.
What are the key properties of 1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine?
1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine has a molecular weight of 386.26 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(1-phenylethyl)-4-(trifluoromethyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 10317967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).