3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline

C18H14F3NS — CID 130283515

IUPAC3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline
SMILESCc1ccc(N)cc1C(F)(F)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H14F3NS/c1-11-2-7-14(22)10-15(11)18(20,21)17-9-8-16(23-17)12-3-5-13(19)6-4-12/h2-10H,22H2,1H3
InChIKeyHXECRJOOBDMWFK-UHFFFAOYSA-N
MW333.38 g/mol
LogP5.58
Rot. Bonds3

About 3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline

3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline (PubChem CID 130283515) has the molecular formula C18H14F3NS and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline.

Molecular Properties

Compound Name3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline
PubChem CID130283515
Molecular FormulaC18H14F3NS
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline
SMILESCc1ccc(N)cc1C(F)(F)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H14F3NS/c1-11-2-7-14(22)10-15(11)18(20,21)17-9-8-16(23-17)12-3-5-13(19)6-4-12/h2-10H,22H2,1H3
InChIKeyHXECRJOOBDMWFK-UHFFFAOYSA-N
XLogP5.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.38
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline?
The IUPAC name of 3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline (CID 130283515) is 3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline.
What is the SMILES notation for 3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline?
The canonical SMILES for 3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline is Cc1ccc(N)cc1C(F)(F)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline?
The InChIKey is HXECRJOOBDMWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NS/c1-11-2-7-14(22)10-15(11)18(20,21)17-9-8-16(23-17)12-3-5-13(19)6-4-12/h2-10H,22H2,1H3.
What are the key properties of 3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline?
3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline has a molecular weight of 333.38 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline is sourced from PubChem (CID 130283515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).