3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline

C14H15BrFNS — CID 104775686

IUPAC3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
SMILESCCc1ccc(C(C)Nc2ccc(F)c(Br)c2)s1
InChIInChI=1S/C14H15BrFNS/c1-3-11-5-7-14(18-11)9(2)17-10-4-6-13(16)12(15)8-10/h4-9,17H,3H2,1-2H3
InChIKeyNOVUXPLLWOOSBP-UHFFFAOYSA-N
MW328.25 g/mol
LogP5.39
Rot. Bonds4

About 3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline

3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline (PubChem CID 104775686) has the molecular formula C14H15BrFNS and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
PubChem CID104775686
Molecular FormulaC14H15BrFNS
Molecular Weight328.25 g/mol
Exact Mass327.01
IUPAC Name3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
SMILESCCc1ccc(C(C)Nc2ccc(F)c(Br)c2)s1
InChIInChI=1S/C14H15BrFNS/c1-3-11-5-7-14(18-11)9(2)17-10-4-6-13(16)12(15)8-10/h4-9,17H,3H2,1-2H3
InChIKeyNOVUXPLLWOOSBP-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.25
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-5-fluoroaniline
CID 107633198
3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 107572802
N-[1-(5-ethylthiophen-2-yl)ethyl]naphthalen-2-amine
CID 63425907
N-[1-(5-ethylthiophen-2-yl)ethyl]-3,4-dimethoxyaniline
CID 61334130
3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylaniline
CID 55186067
N-[1-(5-ethylthiophen-2-yl)ethyl]-3-methoxyaniline
CID 61333163
1-N-[1-(5-ethylthiophen-2-yl)ethyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376974
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-ethylthiophen-2-yl)ethanamine
CID 61335935
3-bromo-4-fluoro-N-pentan-3-ylaniline
CID 104776153
N-[(3-bromo-4-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 79746861
N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylsulfonylaniline
CID 61335118
4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid
CID 61333563

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline (CID 104775686) is 3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline is CCc1ccc(C(C)Nc2ccc(F)c(Br)c2)s1.
What is the InChIKey of 3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline?
The InChIKey is NOVUXPLLWOOSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNS/c1-3-11-5-7-14(18-11)9(2)17-10-4-6-13(16)12(15)8-10/h4-9,17H,3H2,1-2H3.
What are the key properties of 3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline?
3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline has a molecular weight of 328.25 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 104775686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).