3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline

C19H17F4NOS — CID 134408745

IUPAC3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline
SMILESCCCc1ccc2cc(COc3cc(N)c(C(F)(F)F)c(F)c3)sc2c1
InChIInChI=1S/C19H17F4NOS/c1-2-3-11-4-5-12-7-14(26-17(12)6-11)10-25-13-8-15(20)18(16(24)9-13)19(21,22)23/h4-9H,2-3,10,24H2,1H3
InChIKeyHFZWFUASAJXFGO-UHFFFAOYSA-N
MW383.41 g/mol
LogP6.17
Rot. Bonds5

About 3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline

3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline (PubChem CID 134408745) has the molecular formula C19H17F4NOS and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline
PubChem CID134408745
Molecular FormulaC19H17F4NOS
Molecular Weight383.41 g/mol
Exact Mass383.10
IUPAC Name3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline
SMILESCCCc1ccc2cc(COc3cc(N)c(C(F)(F)F)c(F)c3)sc2c1
InChIInChI=1S/C19H17F4NOS/c1-2-3-11-4-5-12-7-14(26-17(12)6-11)10-25-13-8-15(20)18(16(24)9-13)19(21,22)23/h4-9H,2-3,10,24H2,1H3
InChIKeyHFZWFUASAJXFGO-UHFFFAOYSA-N
XLogP6.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.41
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline?
The IUPAC name of 3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline (CID 134408745) is 3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline?
The canonical SMILES for 3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline is CCCc1ccc2cc(COc3cc(N)c(C(F)(F)F)c(F)c3)sc2c1.
What is the InChIKey of 3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline?
The InChIKey is HFZWFUASAJXFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NOS/c1-2-3-11-4-5-12-7-14(26-17(12)6-11)10-25-13-8-15(20)18(16(24)9-13)19(21,22)23/h4-9H,2-3,10,24H2,1H3.
What are the key properties of 3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline?
3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline has a molecular weight of 383.41 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(6-propyl-1-benzothiophen-2-yl)methoxy]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 134408745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).