2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline

C19H13F5N2OS — CID 134274669

IUPAC2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline
SMILESCc1cc(Oc2ccc(NSc3cc(C(F)(F)F)ccc3F)c(F)c2)ccn1
InChIInChI=1S/C19H13F5N2OS/c1-11-8-14(6-7-25-11)27-13-3-5-17(16(21)10-13)26-28-18-9-12(19(22,23)24)2-4-15(18)20/h2-10,26H,1H3
InChIKeyBHOXJFOTWQMCRA-UHFFFAOYSA-N
MW412.38 g/mol
LogP6.60
Rot. Bonds5

About 2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline

2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline (PubChem CID 134274669) has the molecular formula C19H13F5N2OS and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline.

Molecular Properties

Compound Name2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline
PubChem CID134274669
Molecular FormulaC19H13F5N2OS
Molecular Weight412.38 g/mol
Exact Mass412.07
IUPAC Name2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline
SMILESCc1cc(Oc2ccc(NSc3cc(C(F)(F)F)ccc3F)c(F)c2)ccn1
InChIInChI=1S/C19H13F5N2OS/c1-11-8-14(6-7-25-11)27-13-3-5-17(16(21)10-13)26-28-18-9-12(19(22,23)24)2-4-15(18)20/h2-10,26H,1H3
InChIKeyBHOXJFOTWQMCRA-UHFFFAOYSA-N
XLogP6.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 56.60
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

2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline
CID 169108586
1-cyclohexa-1,5-dien-1-yl-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 142291403
1-(4-chloro-3-methylphenyl)-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea;1-(4-chloro-3-methylphenyl)-3-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea;4-chloro-2-methylpyridine
CID 161167639
2-methyl-4-(trifluoromethyl)pyridine;propane
CID 143330484
4-(5-bromo-2,3-difluorophenoxy)-2-methylpyridine
CID 107099516
[2-[(4-tert-butylphenyl)sulfanylamino]-5-chlorophenyl]-(2-methyl-4-pyridinyl)methanone
CID 88856971
2-(3-bromo-4-fluorophenoxy)-4-(trifluoromethyl)pyridine
CID 83235033
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
1-fluoro-2-methoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 166074039
[2-fluoro-4-[[2-(3-methoxy-3-methylazetidin-1-yl)-4-pyridinyl]oxy]phenyl]carbamic acid
CID 174192059
2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine
CID 157088405
1-[1-[4-(2-aminoethoxy)phenyl]-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11613280

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline?
The IUPAC name of 2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline (CID 134274669) is 2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline.
What is the SMILES notation for 2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline?
The canonical SMILES for 2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline is Cc1cc(Oc2ccc(NSc3cc(C(F)(F)F)ccc3F)c(F)c2)ccn1.
What is the InChIKey of 2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline?
The InChIKey is BHOXJFOTWQMCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2OS/c1-11-8-14(6-7-25-11)27-13-3-5-17(16(21)10-13)26-28-18-9-12(19(22,23)24)2-4-15(18)20/h2-10,26H,1H3.
What are the key properties of 2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline?
2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline has a molecular weight of 412.38 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-fluoro-5-(trifluoromethyl)phenyl]sulfanyl-4-[(2-methyl-4-pyridinyl)oxy]aniline is sourced from PubChem (CID 134274669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).