N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline

C14H14F3NS2 — CID 63443500

IUPACN-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCc1cc(CNc2ccc(SC(F)(F)F)cc2)c(C)s1
InChIInChI=1S/C14H14F3NS2/c1-9-7-11(10(2)19-9)8-18-12-3-5-13(6-4-12)20-14(15,16)17/h3-7,18H,8H2,1-2H3
InChIKeyFNKJTLUXPCJDEA-UHFFFAOYSA-N
MW317.40 g/mol
LogP5.59
Rot. Bonds4

About N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline

N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 63443500) has the molecular formula C14H14F3NS2 and a molecular weight of 317.40 g/mol. Its IUPAC name is N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID63443500
Molecular FormulaC14H14F3NS2
Molecular Weight317.40 g/mol
Exact Mass317.05
IUPAC NameN-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCc1cc(CNc2ccc(SC(F)(F)F)cc2)c(C)s1
InChIInChI=1S/C14H14F3NS2/c1-9-7-11(10(2)19-9)8-18-12-3-5-13(6-4-12)20-14(15,16)17/h3-7,18H,8H2,1-2H3
InChIKeyFNKJTLUXPCJDEA-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.40
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
CID 63422661
N-[(2,5-dimethylthiophen-3-yl)methyl]-3,5-dimethylaniline
CID 54977763
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline
CID 54977814
2-[[4-(trifluoromethylsulfanyl)anilino]methyl]aniline
CID 66385265
N-[(2,5-dimethylthiophen-3-yl)methyl]pyrimidin-5-amine
CID 107587733
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103765794
5-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 54977767
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66480735
2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390864
2-fluoro-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 115951327
N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
CID 43720459
N-(1H-pyrrol-2-ylmethyl)-4-(trifluoromethylsulfanyl)aniline
CID 62328046

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline (CID 63443500) is N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline is Cc1cc(CNc2ccc(SC(F)(F)F)cc2)c(C)s1.
What is the InChIKey of N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is FNKJTLUXPCJDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NS2/c1-9-7-11(10(2)19-9)8-18-12-3-5-13(6-4-12)20-14(15,16)17/h3-7,18H,8H2,1-2H3.
What are the key properties of N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline?
N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 317.40 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 63443500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).