N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline

C15H15F4NS — CID 107643619

IUPACN-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
SMILESCC(C)(C)c1ccc(CNc2c(F)c(F)cc(F)c2F)s1
InChIInChI=1S/C15H15F4NS/c1-15(2,3)11-5-4-8(21-11)7-20-14-12(18)9(16)6-10(17)13(14)19/h4-6,20H,7H2,1-3H3
InChIKeySZASXBLZILMYNP-UHFFFAOYSA-N
MW317.35 g/mol
LogP5.21
Rot. Bonds3

About N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline

N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline (PubChem CID 107643619) has the molecular formula C15H15F4NS and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
PubChem CID107643619
Molecular FormulaC15H15F4NS
Molecular Weight317.35 g/mol
Exact Mass317.09
IUPAC NameN-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
SMILESCC(C)(C)c1ccc(CNc2c(F)c(F)cc(F)c2F)s1
InChIInChI=1S/C15H15F4NS/c1-15(2,3)11-5-4-8(21-11)7-20-14-12(18)9(16)6-10(17)13(14)19/h4-6,20H,7H2,1-3H3
InChIKeySZASXBLZILMYNP-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.35
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 1133846
4-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 6492095
2-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 6421754
2,4-difluoro-N-((thiophen-2-yl)methyl)aniline
CID 28476786
4-fluoro-N-(thiophen-2-ylmethyl)aniline hydrochloride
CID 45791657
N-(2-thienylmethyl)-2-trifluoromethylaniline
CID 12032356
N-(5-methyl-2-thienylmethyl)-2-trifluoromethylaniline
CID 12032361
2-fluoro-N-(2-thiophen-2-ylethyl)aniline
CID 63773972
3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 28455774
3-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 28455779
4-fluoro-2-methyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 28484832
2,3,4-trifluoro-N-propyl-N-(thiophen-3-ylmethyl)aniline
CID 67814460

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline (CID 107643619) is N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline is CC(C)(C)c1ccc(CNc2c(F)c(F)cc(F)c2F)s1.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The InChIKey is SZASXBLZILMYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NS/c1-15(2,3)11-5-4-8(21-11)7-20-14-12(18)9(16)6-10(17)13(14)19/h4-6,20H,7H2,1-3H3.
What are the key properties of N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline?
N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline has a molecular weight of 317.35 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline is sourced from PubChem (CID 107643619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).