[3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane

C19H32F3NS — CID 171513081

IUPAC[3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane
SMILESCC.CC(C)(C1CC1)C(F)(F)c1cccc(CN)c1F.CCSC
InChIInChI=1S/C14H18F3N.C3H8S.C2H6/c1-13(2,10-6-7-10)14(16,17)11-5-3-4-9(8-18)12(11)15;1-3-4-2;1-2/h3-5,10H,6-8,18H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyAWQONDHEQGFFTC-UHFFFAOYSA-N
MW363.53 g/mol
LogP6.21
Rot. Bonds5

About [3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane

[3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane (PubChem CID 171513081) has the molecular formula C19H32F3NS and a molecular weight of 363.53 g/mol. Its IUPAC name is [3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane.

Molecular Properties

Compound Name[3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane
PubChem CID171513081
Molecular FormulaC19H32F3NS
Molecular Weight363.53 g/mol
Exact Mass363.22
IUPAC Name[3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane
SMILESCC.CC(C)(C1CC1)C(F)(F)c1cccc(CN)c1F.CCSC
InChIInChI=1S/C14H18F3N.C3H8S.C2H6/c1-13(2,10-6-7-10)14(16,17)11-5-3-4-9(8-18)12(11)15;1-3-4-2;1-2/h3-5,10H,6-8,18H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyAWQONDHEQGFFTC-UHFFFAOYSA-N
XLogP6.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane?
The IUPAC name of [3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane (CID 171513081) is [3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane.
What is the SMILES notation for [3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane?
The canonical SMILES for [3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane is CC.CC(C)(C1CC1)C(F)(F)c1cccc(CN)c1F.CCSC.
What is the InChIKey of [3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane?
The InChIKey is AWQONDHEQGFFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N.C3H8S.C2H6/c1-13(2,10-6-7-10)14(16,17)11-5-3-4-9(8-18)12(11)15;1-3-4-2;1-2/h3-5,10H,6-8,18H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of [3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane?
[3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane has a molecular weight of 363.53 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyclopropyl-1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methanamine;ethane;methylsulfanylethane is sourced from PubChem (CID 171513081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).