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

C13H11BrF3NOS — CID 107353846

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCC(Nc1ccc(OC(F)(F)F)cc1)c1cc(Br)cs1
InChIInChI=1S/C13H11BrF3NOS/c1-8(12-6-9(14)7-20-12)18-10-2-4-11(5-3-10)19-13(15,16)17/h2-8,18H,1H3
InChIKeyQIFHESHULHGNLL-UHFFFAOYSA-N
MW366.20 g/mol
LogP5.58
Rot. Bonds4

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

N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline (PubChem CID 107353846) has the molecular formula C13H11BrF3NOS and a molecular weight of 366.20 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
PubChem CID107353846
Molecular FormulaC13H11BrF3NOS
Molecular Weight366.20 g/mol
Exact Mass364.97
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCC(Nc1ccc(OC(F)(F)F)cc1)c1cc(Br)cs1
InChIInChI=1S/C13H11BrF3NOS/c1-8(12-6-9(14)7-20-12)18-10-2-4-11(5-3-10)19-13(15,16)17/h2-8,18H,1H3
InChIKeyQIFHESHULHGNLL-UHFFFAOYSA-N
XLogP5.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.20
LogP ≤ 55.58
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

N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline
CID 107354355
N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline
CID 55032953
propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate
CID 107354022
(R)-(4-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245706
N-[1-(4-bromothiophen-2-yl)ethyl]-4-methoxy-2-(trifluoromethyl)aniline
CID 107353986
N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107354244
N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline
CID 107353898
ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107167756
N-[1-(4-bromothiophen-2-yl)ethyl]-4-morpholin-4-ylaniline
CID 107167664
N-[1-(furan-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 43193128
N-[1-(4-bromothiophen-2-yl)ethyl]-1H-pyrazol-4-amine
CID 107353952

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline (CID 107353846) is N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline is CC(Nc1ccc(OC(F)(F)F)cc1)c1cc(Br)cs1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline?
The InChIKey is QIFHESHULHGNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NOS/c1-8(12-6-9(14)7-20-12)18-10-2-4-11(5-3-10)19-13(15,16)17/h2-8,18H,1H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline?
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline has a molecular weight of 366.20 g/mol, XLogP of 5.58, 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-(trifluoromethoxy)aniline is sourced from PubChem (CID 107353846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).