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

C16H19F2NS — CID 82816276

IUPACN-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2ccc(C(C)(C)C)s2)c1F
InChIInChI=1S/C16H19F2NS/c1-10-5-7-12(17)15(14(10)18)19-9-11-6-8-13(20-11)16(2,3)4/h5-8,19H,9H2,1-4H3
InChIKeyLDCNJHQMXTYPSY-UHFFFAOYSA-N
MW295.40 g/mol
LogP5.24
Rot. Bonds3

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

N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline (PubChem CID 82816276) has the molecular formula C16H19F2NS and a molecular weight of 295.40 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline
PubChem CID82816276
Molecular FormulaC16H19F2NS
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCc2ccc(C(C)(C)C)s2)c1F
InChIInChI=1S/C16H19F2NS/c1-10-5-7-12(17)15(14(10)18)19-9-11-6-8-13(20-11)16(2,3)4/h5-8,19H,9H2,1-4H3
InChIKeyLDCNJHQMXTYPSY-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643619
2-bromo-N-[(5-tert-butylthiophen-2-yl)methyl]-6-fluoroaniline
CID 107597844
N-[(5-tert-butylthiophen-2-yl)methyl]-2,5-difluoro-4-methylaniline
CID 103584786
N-[(5-tert-butylthiophen-2-yl)methyl]aniline
CID 58624276
N-[(2,5-dimethylphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818225
N-[(5-chloro-2-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114842579
2-[(2,6-difluoro-3-methylanilino)methyl]phenol
CID 82815772
N-[(5-bromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82819196
2,6-difluoro-3-methyl-N-(1,3-oxazol-5-ylmethyl)aniline
CID 82816076
N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82819033
2,6-difluoro-3-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 82818219
2,6-difluoro-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82815913

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline (CID 82816276) is N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NCc2ccc(C(C)(C)C)s2)c1F.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline?
The InChIKey is LDCNJHQMXTYPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NS/c1-10-5-7-12(17)15(14(10)18)19-9-11-6-8-13(20-11)16(2,3)4/h5-8,19H,9H2,1-4H3.
What are the key properties of N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline?
N-[(5-tert-butylthiophen-2-yl)methyl]-2,6-difluoro-3-methylaniline has a molecular weight of 295.40 g/mol, XLogP of 5.24, 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]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 82816276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).