N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine

C16H23F2NS2 — CID 103346404

IUPACN-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)cccc1F)C1CSC(C)C(C)S1
InChIInChI=1S/C16H23F2NS2/c1-4-8-19-16(14-9-20-10(2)11(3)21-14)15-12(17)6-5-7-13(15)18/h5-7,10-11,14,16,19H,4,8-9H2,1-3H3
InChIKeyZNUZSMMQQKLQAG-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.63
Rot. Bonds5

About N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine

N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 103346404) has the molecular formula C16H23F2NS2 and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID103346404
Molecular FormulaC16H23F2NS2
Molecular Weight331.50 g/mol
Exact Mass331.12
IUPAC NameN-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)cccc1F)C1CSC(C)C(C)S1
InChIInChI=1S/C16H23F2NS2/c1-4-8-19-16(14-9-20-10(2)11(3)21-14)15-12(17)6-5-7-13(15)18/h5-7,10-11,14,16,19H,4,8-9H2,1-3H3
InChIKeyZNUZSMMQQKLQAG-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 103346465
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 103346428
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 103346374
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
CID 103346481
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 103346326
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
CID 103346193
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[(2,6-difluorophenyl)-(2-ethylcyclohexyl)methyl]propan-1-amine
CID 79515623
N-[(2,6-difluorophenyl)-(3-ethylcyclopentyl)methyl]propan-1-amine
CID 65409865
N-[(2,6-difluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 65352954
N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 24691254
N-[1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 103346410

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine (CID 103346404) is N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(c1c(F)cccc1F)C1CSC(C)C(C)S1.
What is the InChIKey of N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is ZNUZSMMQQKLQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NS2/c1-4-8-19-16(14-9-20-10(2)11(3)21-14)15-12(17)6-5-7-13(15)18/h5-7,10-11,14,16,19H,4,8-9H2,1-3H3.
What are the key properties of N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 331.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 103346404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).