3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine

C11H12ClF3N2OS — CID 115886614

IUPAC3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine
SMILESO=S1CCC(Nc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C11H12ClF3N2OS/c12-9-5-7(11(13,14)15)6-16-10(9)17-8-1-3-19(18)4-2-8/h5-6,8H,1-4H2,(H,16,17)
InChIKeyRZDVJMPPEIABQB-UHFFFAOYSA-N
MW312.74 g/mol
LogP3.08
Rot. Bonds2

About 3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 115886614) has the molecular formula C11H12ClF3N2OS and a molecular weight of 312.74 g/mol. Its IUPAC name is 3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine
PubChem CID115886614
Molecular FormulaC11H12ClF3N2OS
Molecular Weight312.74 g/mol
Exact Mass312.03
IUPAC Name3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine
SMILESO=S1CCC(Nc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C11H12ClF3N2OS/c12-9-5-7(11(13,14)15)6-16-10(9)17-8-1-3-19(18)4-2-8/h5-6,8H,1-4H2,(H,16,17)
InChIKeyRZDVJMPPEIABQB-UHFFFAOYSA-N
XLogP3.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 28548311
3-chloro-N-(3-methylcyclobutyl)-5-(trifluoromethyl)pyridin-2-amine
CID 113248032
3-chloro-N-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 47054431
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-cyclopropylpyrrolidin-2-one
CID 133357415
3-chloro-N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311648
3-chloro-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133336273
3-chloro-N-(2-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine
CID 43081784
cis-(1S,2R)-2-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1,2-diamine
CID 93453945
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]-5-nitrobenzamide
CID 23152003
3-chloro-N-(dicyclopropylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 60712371
(4S)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-propan-2-ylpyrrolidin-2-one
CID 52515382
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine (CID 115886614) is 3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine is O=S1CCC(Nc2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is RZDVJMPPEIABQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2OS/c12-9-5-7(11(13,14)15)6-16-10(9)17-8-1-3-19(18)4-2-8/h5-6,8H,1-4H2,(H,16,17).
What are the key properties of 3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 312.74 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-oxothian-4-yl)-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 115886614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).