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

C18H16FNS — CID 63422974

IUPAC5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(F)cc1NCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C18H16FNS/c1-13-7-8-16(19)10-18(13)20-11-17-9-15(12-21-17)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3
InChIKeyHPHXGBCEUKZXHS-UHFFFAOYSA-N
MW297.40 g/mol
LogP5.47
Rot. Bonds4

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

5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline (PubChem CID 63422974) has the molecular formula C18H16FNS and a molecular weight of 297.40 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline
PubChem CID63422974
Molecular FormulaC18H16FNS
Molecular Weight297.40 g/mol
Exact Mass297.10
IUPAC Name5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(F)cc1NCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C18H16FNS/c1-13-7-8-16(19)10-18(13)20-11-17-9-15(12-21-17)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3
InChIKeyHPHXGBCEUKZXHS-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline?
The IUPAC name of 5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline (CID 63422974) is 5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline is Cc1ccc(F)cc1NCc1cc(-c2ccccc2)cs1.
What is the InChIKey of 5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline?
The InChIKey is HPHXGBCEUKZXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNS/c1-13-7-8-16(19)10-18(13)20-11-17-9-15(12-21-17)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3.
What are the key properties of 5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline?
5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline has a molecular weight of 297.40 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 63422974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).