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

C12H12FNS — CID 18778448

IUPAC4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2ccc(F)cc2)s1
InChIInChI=1S/C12H12FNS/c1-9-2-7-12(15-9)8-14-11-5-3-10(13)4-6-11/h2-7,14H,8H2,1H3
InChIKeySCPAYUFHMSCOJU-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.81
Rot. Bonds3

About 4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline

4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline (PubChem CID 18778448) has the molecular formula C12H12FNS and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
PubChem CID18778448
Molecular FormulaC12H12FNS
Molecular Weight221.30 g/mol
Exact Mass221.07
IUPAC Name4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2ccc(F)cc2)s1
InChIInChI=1S/C12H12FNS/c1-9-2-7-12(15-9)8-14-11-5-3-10(13)4-6-11/h2-7,14H,8H2,1H3
InChIKeySCPAYUFHMSCOJU-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline (CID 18778448) is 4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline is Cc1ccc(CNc2ccc(F)cc2)s1.
What is the InChIKey of 4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline?
The InChIKey is SCPAYUFHMSCOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNS/c1-9-2-7-12(15-9)8-14-11-5-3-10(13)4-6-11/h2-7,14H,8H2,1H3.
What are the key properties of 4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline?
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline has a molecular weight of 221.30 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 18778448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).