2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline

C16H10F5N3S — CID 166153479

IUPAC2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline
SMILESFc1cc(C(F)(F)F)c(F)cc1NSc1c[nH]c(-c2ccccn2)c1
InChIInChI=1S/C16H10F5N3S/c17-11-7-14(12(18)6-10(11)16(19,20)21)24-25-9-5-15(23-8-9)13-3-1-2-4-22-13/h1-8,23-24H
InChIKeySIQHQZHPTZESTD-UHFFFAOYSA-N
MW371.33 g/mol
LogP5.49
Rot. Bonds4

About 2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline

2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline (PubChem CID 166153479) has the molecular formula C16H10F5N3S and a molecular weight of 371.33 g/mol. Its IUPAC name is 2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline
PubChem CID166153479
Molecular FormulaC16H10F5N3S
Molecular Weight371.33 g/mol
Exact Mass371.05
IUPAC Name2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline
SMILESFc1cc(C(F)(F)F)c(F)cc1NSc1c[nH]c(-c2ccccn2)c1
InChIInChI=1S/C16H10F5N3S/c17-11-7-14(12(18)6-10(11)16(19,20)21)24-25-9-5-15(23-8-9)13-3-1-2-4-22-13/h1-8,23-24H
InChIKeySIQHQZHPTZESTD-UHFFFAOYSA-N
XLogP5.49
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.33
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline (CID 166153479) is 2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline is Fc1cc(C(F)(F)F)c(F)cc1NSc1c[nH]c(-c2ccccn2)c1.
What is the InChIKey of 2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline?
The InChIKey is SIQHQZHPTZESTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5N3S/c17-11-7-14(12(18)6-10(11)16(19,20)21)24-25-9-5-15(23-8-9)13-3-1-2-4-22-13/h1-8,23-24H.
What are the key properties of 2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline?
2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline has a molecular weight of 371.33 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(5-pyridin-2-yl-1H-pyrrol-3-yl)sulfanyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 166153479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).