2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile

C10H17F3N2S — CID 103367597

IUPAC2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile
SMILESCCSCCC(C)NCC(C#N)C(F)(F)F
InChIInChI=1S/C10H17F3N2S/c1-3-16-5-4-8(2)15-7-9(6-14)10(11,12)13/h8-9,15H,3-5,7H2,1-2H3
InChIKeyHEWKVKMHLGFGBZ-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.81
Rot. Bonds7

About 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile

2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367597) has the molecular formula C10H17F3N2S and a molecular weight of 254.32 g/mol. Its IUPAC name is 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367597
Molecular FormulaC10H17F3N2S
Molecular Weight254.32 g/mol
Exact Mass254.11
IUPAC Name2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile
SMILESCCSCCC(C)NCC(C#N)C(F)(F)F
InChIInChI=1S/C10H17F3N2S/c1-3-16-5-4-8(2)15-7-9(6-14)10(11,12)13/h8-9,15H,3-5,7H2,1-2H3
InChIKeyHEWKVKMHLGFGBZ-UHFFFAOYSA-N
XLogP2.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile (CID 103367597) is 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile is CCSCCC(C)NCC(C#N)C(F)(F)F.
What is the InChIKey of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is HEWKVKMHLGFGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2S/c1-3-16-5-4-8(2)15-7-9(6-14)10(11,12)13/h8-9,15H,3-5,7H2,1-2H3.
What are the key properties of 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile?
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 254.32 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).