N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline

C12H8BrF3N2OS — CID 168963712

IUPACN-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NSc2ccc(Br)cn2)cc1
InChIInChI=1S/C12H8BrF3N2OS/c13-8-1-6-11(17-7-8)20-18-9-2-4-10(5-3-9)19-12(14,15)16/h1-7,18H
InChIKeyNGNHIAFJQZEMFB-UHFFFAOYSA-N
MW365.17 g/mol
LogP4.86
Rot. Bonds4

About N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline

N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline (PubChem CID 168963712) has the molecular formula C12H8BrF3N2OS and a molecular weight of 365.17 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline
PubChem CID168963712
Molecular FormulaC12H8BrF3N2OS
Molecular Weight365.17 g/mol
Exact Mass363.95
IUPAC NameN-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NSc2ccc(Br)cn2)cc1
InChIInChI=1S/C12H8BrF3N2OS/c13-8-1-6-11(17-7-8)20-18-9-2-4-10(5-3-9)19-12(14,15)16/h1-7,18H
InChIKeyNGNHIAFJQZEMFB-UHFFFAOYSA-N
XLogP4.86
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[4-(trifluoromethoxy)phenyl]pyridine-2-sulfonamide
CID 168963608
5-bromo-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
CID 25093333
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
CID 157398822
5-bromo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 66342350
N-fluoro-4-(trifluoromethoxy)aniline
CID 142989818
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 112815696
[4-(trifluoromethoxy)anilino]azanium
CID 140653145
5-bromo-2-chloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 79075532
5-iodo-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 116648818
1-(trifluoromethoxy)-4-[[4-(trifluoromethoxy)phenyl]disulfanyl]benzene
CID 86088132
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline (CID 168963712) is N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NSc2ccc(Br)cn2)cc1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline?
The InChIKey is NGNHIAFJQZEMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2OS/c13-8-1-6-11(17-7-8)20-18-9-2-4-10(5-3-9)19-12(14,15)16/h1-7,18H.
What are the key properties of N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline?
N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline has a molecular weight of 365.17 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)sulfanyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 168963712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).