3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine

C16H13Cl2F6N3S — CID 3659201

IUPAC3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)(CNc1ncc(C(F)(F)F)cc1Cl)Sc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H13Cl2F6N3S/c1-14(2,28-13-11(18)4-9(6-26-13)16(22,23)24)7-27-12-10(17)3-8(5-25-12)15(19,20)21/h3-6H,7H2,1-2H3,(H,25,27)
InChIKeySWYVTOYLJXPKNS-UHFFFAOYSA-N
MW464.26 g/mol
LogP6.80
Rot. Bonds5

About 3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 3659201) has the molecular formula C16H13Cl2F6N3S and a molecular weight of 464.26 g/mol. Its IUPAC name is 3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID3659201
Molecular FormulaC16H13Cl2F6N3S
Molecular Weight464.26 g/mol
Exact Mass463.01
IUPAC Name3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)(CNc1ncc(C(F)(F)F)cc1Cl)Sc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H13Cl2F6N3S/c1-14(2,28-13-11(18)4-9(6-26-13)16(22,23)24)7-27-12-10(17)3-8(5-25-12)15(19,20)21/h3-6H,7H2,1-2H3,(H,25,27)
InChIKeySWYVTOYLJXPKNS-UHFFFAOYSA-N
XLogP6.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.26
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine (CID 3659201) is 3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine is CC(C)(CNc1ncc(C(F)(F)F)cc1Cl)Sc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SWYVTOYLJXPKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F6N3S/c1-14(2,28-13-11(18)4-9(6-26-13)16(22,23)24)7-27-12-10(17)3-8(5-25-12)15(19,20)21/h3-6H,7H2,1-2H3,(H,25,27).
What are the key properties of 3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 464.26 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 3659201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).