N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine

C19H31Cl2F3N2OS — CID 123520686

IUPACN-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine
SMILESCCS(CC)(CC)COC(CNCC(C)(C)C(F)(F)F)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H31Cl2F3N2OS/c1-6-28(7-2,8-3)13-27-16(17-14(20)9-25-10-15(17)21)11-26-12-18(4,5)19(22,23)24/h9-10,16,26H,6-8,11-13H2,1-5H3
InChIKeyHFFSELUINUMMDM-UHFFFAOYSA-N
MW463.44 g/mol
LogP6.45
Rot. Bonds11

About N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine

N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine (PubChem CID 123520686) has the molecular formula C19H31Cl2F3N2OS and a molecular weight of 463.44 g/mol. Its IUPAC name is N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine
PubChem CID123520686
Molecular FormulaC19H31Cl2F3N2OS
Molecular Weight463.44 g/mol
Exact Mass462.15
IUPAC NameN-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine
SMILESCCS(CC)(CC)COC(CNCC(C)(C)C(F)(F)F)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H31Cl2F3N2OS/c1-6-28(7-2,8-3)13-27-16(17-14(20)9-25-10-15(17)21)11-26-12-18(4,5)19(22,23)24/h9-10,16,26H,6-8,11-13H2,1-5H3
InChIKeyHFFSELUINUMMDM-UHFFFAOYSA-N
XLogP6.45
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine?
The IUPAC name of N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine (CID 123520686) is N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine is CCS(CC)(CC)COC(CNCC(C)(C)C(F)(F)F)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine?
The InChIKey is HFFSELUINUMMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Cl2F3N2OS/c1-6-28(7-2,8-3)13-27-16(17-14(20)9-25-10-15(17)21)11-26-12-18(4,5)19(22,23)24/h9-10,16,26H,6-8,11-13H2,1-5H3.
What are the key properties of N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine?
N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine has a molecular weight of 463.44 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dichloro-4-pyridinyl)-2-[(triethyl-λ4-sulfanyl)methoxy]ethyl]-3,3,3-trifluoro-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 123520686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).