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

C18H16FNS — CID 53262515

IUPAC3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline
SMILESCc1ccc(N)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H16FNS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11,20H2,1H3
InChIKeyCPJKDFYPVMNPGA-UHFFFAOYSA-N
MW297.40 g/mol
LogP5.04
Rot. Bonds3

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

3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline (PubChem CID 53262515) has the molecular formula C18H16FNS and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline
PubChem CID53262515
Molecular FormulaC18H16FNS
Molecular Weight297.40 g/mol
Exact Mass297.10
IUPAC Name3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline
SMILESCc1ccc(N)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C18H16FNS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11,20H2,1H3
InChIKeyCPJKDFYPVMNPGA-UHFFFAOYSA-N
XLogP5.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.04
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-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline?
The IUPAC name of 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline (CID 53262515) is 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline?
The canonical SMILES for 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline is Cc1ccc(N)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline?
The InChIKey is CPJKDFYPVMNPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11,20H2,1H3.
What are the key properties of 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline?
3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline has a molecular weight of 297.40 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylaniline is sourced from PubChem (CID 53262515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).