1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine

C14H19F3N2S — CID 79458373

IUPAC1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccccc2SCC(F)(F)F)C1
InChIInChI=1S/C14H19F3N2S/c15-14(16,17)9-20-13-7-2-1-6-12(13)19-11-5-3-4-10(18)8-11/h1-2,6-7,10-11,19H,3-5,8-9,18H2
InChIKeyDYQNDNKRCMXJPH-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.02
Rot. Bonds4

About 1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine

1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine (PubChem CID 79458373) has the molecular formula C14H19F3N2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine
PubChem CID79458373
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccccc2SCC(F)(F)F)C1
InChIInChI=1S/C14H19F3N2S/c15-14(16,17)9-20-13-7-2-1-6-12(13)19-11-5-3-4-10(18)8-11/h1-2,6-7,10-11,19H,3-5,8-9,18H2
InChIKeyDYQNDNKRCMXJPH-UHFFFAOYSA-N
XLogP4.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine (CID 79458373) is 1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine is NC1CCCC(Nc2ccccc2SCC(F)(F)F)C1.
What is the InChIKey of 1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine?
The InChIKey is DYQNDNKRCMXJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c15-14(16,17)9-20-13-7-2-1-6-12(13)19-11-5-3-4-10(18)8-11/h1-2,6-7,10-11,19H,3-5,8-9,18H2.
What are the key properties of 1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine?
1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine has a molecular weight of 304.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 79458373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).