N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline

C14H13BrF3NOS — CID 107353986

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline
SMILESCOc1ccc(NC(C)c2cc(Br)cs2)c(C(F)(F)F)c1
InChIInChI=1S/C14H13BrF3NOS/c1-8(13-5-9(15)7-21-13)19-12-4-3-10(20-2)6-11(12)14(16,17)18/h3-8,19H,1-2H3
InChIKeyXYQISPISVFWOBC-UHFFFAOYSA-N
MW380.23 g/mol
LogP5.71
Rot. Bonds4

About N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline

N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline (PubChem CID 107353986) has the molecular formula C14H13BrF3NOS and a molecular weight of 380.23 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline
PubChem CID107353986
Molecular FormulaC14H13BrF3NOS
Molecular Weight380.23 g/mol
Exact Mass378.99
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline
SMILESCOc1ccc(NC(C)c2cc(Br)cs2)c(C(F)(F)F)c1
InChIInChI=1S/C14H13BrF3NOS/c1-8(13-5-9(15)7-21-13)19-12-4-3-10(20-2)6-11(12)14(16,17)18/h3-8,19H,1-2H3
InChIKeyXYQISPISVFWOBC-UHFFFAOYSA-N
XLogP5.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.23
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107354244
N-[1-(4-bromothiophen-2-yl)ethyl]-2,5-dimethoxyaniline
CID 107167769
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline
CID 43678129
4-methoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 43779859
methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate
CID 66173707
N-[1-(4-bromothiophen-2-yl)ethyl]-2-tert-butylaniline
CID 107354017
2-N-[4-methoxy-2-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 103388027
(1R)-N-[1-(4-bromothiophen-2-yl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 107354466
1-(4-bromothiophen-2-yl)-N-[2-(4-methoxyphenyl)ethyl]ethanamine
CID 107167096
N-[1-(4-bromothiophen-2-yl)ethyl]-2-methylsulfanylaniline
CID 107354018
1-(4-bromothiophen-2-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 107167168
1-(4-bromothiophen-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 107167364

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline (CID 107353986) is N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline is COc1ccc(NC(C)c2cc(Br)cs2)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline?
The InChIKey is XYQISPISVFWOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NOS/c1-8(13-5-9(15)7-21-13)19-12-4-3-10(20-2)6-11(12)14(16,17)18/h3-8,19H,1-2H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline?
N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline has a molecular weight of 380.23 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107353986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).