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

C12H11ClFNS — CID 43716489

IUPAC4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1CNc1ccc(Cl)cc1F
InChIInChI=1S/C12H11ClFNS/c1-8-4-5-16-12(8)7-15-11-3-2-9(13)6-10(11)14/h2-6,15H,7H2,1H3
InChIKeyRMLXPKZEBQIOEJ-UHFFFAOYSA-N
MW255.75 g/mol
LogP4.46
Rot. Bonds3

About 4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline

4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline (PubChem CID 43716489) has the molecular formula C12H11ClFNS and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
PubChem CID43716489
Molecular FormulaC12H11ClFNS
Molecular Weight255.75 g/mol
Exact Mass255.03
IUPAC Name4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1CNc1ccc(Cl)cc1F
InChIInChI=1S/C12H11ClFNS/c1-8-4-5-16-12(8)7-15-11-3-2-9(13)6-10(11)14/h2-6,15H,7H2,1H3
InChIKeyRMLXPKZEBQIOEJ-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline (CID 43716489) is 4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline is Cc1ccsc1CNc1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The InChIKey is RMLXPKZEBQIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNS/c1-8-4-5-16-12(8)7-15-11-3-2-9(13)6-10(11)14/h2-6,15H,7H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
4-chloro-2-fluoro-N-[(3-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 4-chloro-2-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43716489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).