N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine

C14H12F4INS — CID 107291883

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F4INS/c1-2-20-13(9-6-12(19)21-7-9)8-3-4-11(15)10(5-8)14(16,17)18/h3-7,13,20H,2H2,1H3
InChIKeyICXQFVPZBULAHZ-UHFFFAOYSA-N
MW429.22 g/mol
LogP5.21
Rot. Bonds4

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine

N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine (PubChem CID 107291883) has the molecular formula C14H12F4INS and a molecular weight of 429.22 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine
PubChem CID107291883
Molecular FormulaC14H12F4INS
Molecular Weight429.22 g/mol
Exact Mass428.97
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F4INS/c1-2-20-13(9-6-12(19)21-7-9)8-3-4-11(15)10(5-8)14(16,17)18/h3-7,13,20H,2H2,1H3
InChIKeyICXQFVPZBULAHZ-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.22
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromothiophen-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 107291929
N-[(3-fluoro-4-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79694017
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 107291930
N-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662
N-[(3,4-diethylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115482360
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693011
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79747223
N-[(5-iodothiophen-3-yl)-[4-(2-methylbutan-2-yl)phenyl]methyl]ethanamine
CID 79691325
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 107561865
N-[(3-bromo-2,6-difluorophenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 106944748
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 104991349

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine (CID 107291883) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine is CCNC(c1csc(I)c1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine?
The InChIKey is ICXQFVPZBULAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4INS/c1-2-20-13(9-6-12(19)21-7-9)8-3-4-11(15)10(5-8)14(16,17)18/h3-7,13,20H,2H2,1H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine has a molecular weight of 429.22 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(5-iodothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107291883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).