3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline

C12H11ClFNS — CID 115743708

IUPAC3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2cc(F)cc(Cl)c2)s1
InChIInChI=1S/C12H11ClFNS/c1-8-2-3-12(16-8)7-15-11-5-9(13)4-10(14)6-11/h2-6,15H,7H2,1H3
InChIKeySTTBEERKJLBSLI-UHFFFAOYSA-N
MW255.75 g/mol
LogP4.46
Rot. Bonds3

About 3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline

3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline (PubChem CID 115743708) has the molecular formula C12H11ClFNS and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
PubChem CID115743708
Molecular FormulaC12H11ClFNS
Molecular Weight255.75 g/mol
Exact Mass255.03
IUPAC Name3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2cc(F)cc(Cl)c2)s1
InChIInChI=1S/C12H11ClFNS/c1-8-2-3-12(16-8)7-15-11-5-9(13)4-10(14)6-11/h2-6,15H,7H2,1H3
InChIKeySTTBEERKJLBSLI-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 18778448
2,4,6-trichloro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28992364
3-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]aniline
CID 103773172
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline
CID 107364998
5-fluoro-2-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 29269385
3-chloro-N-[(2,6-difluorophenyl)methyl]-5-fluoroaniline
CID 107363892
N-[(5-methylthiophen-2-yl)methyl]pyridin-4-amine
CID 62057971
1-N-(3-chloro-5-fluorophenyl)-2-methylpropane-1,2-diamine
CID 130589138
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoroaniline
CID 107364885
2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol
CID 113351702
3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-fluoroaniline
CID 104879426
N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline
CID 103818384

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline (CID 115743708) is 3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline is Cc1ccc(CNc2cc(F)cc(Cl)c2)s1.
What is the InChIKey of 3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The InChIKey is STTBEERKJLBSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNS/c1-8-2-3-12(16-8)7-15-11-5-9(13)4-10(14)6-11/h2-6,15H,7H2,1H3.
What are the key properties of 3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline?
3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline has a molecular weight of 255.75 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 115743708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).