1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol

C10H21F3N2S — CID 170259011

IUPAC1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol
SMILESCCCN(CCNC(C)C(F)(F)F)C(C)S
InChIInChI=1S/C10H21F3N2S/c1-4-6-15(9(3)16)7-5-14-8(2)10(11,12)13/h8-9,14,16H,4-7H2,1-3H3
InChIKeyDLWOOQPZKRKRKO-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.51
Rot. Bonds7

About 1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol

1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol (PubChem CID 170259011) has the molecular formula C10H21F3N2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol.

Molecular Properties

Compound Name1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol
PubChem CID170259011
Molecular FormulaC10H21F3N2S
Molecular Weight258.35 g/mol
Exact Mass258.14
IUPAC Name1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol
SMILESCCCN(CCNC(C)C(F)(F)F)C(C)S
InChIInChI=1S/C10H21F3N2S/c1-4-6-15(9(3)16)7-5-14-8(2)10(11,12)13/h8-9,14,16H,4-7H2,1-3H3
InChIKeyDLWOOQPZKRKRKO-UHFFFAOYSA-N
XLogP2.51
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol?
The IUPAC name of 1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol (CID 170259011) is 1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol.
What is the SMILES notation for 1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol?
The canonical SMILES for 1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol is CCCN(CCNC(C)C(F)(F)F)C(C)S.
What is the InChIKey of 1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol?
The InChIKey is DLWOOQPZKRKRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F3N2S/c1-4-6-15(9(3)16)7-5-14-8(2)10(11,12)13/h8-9,14,16H,4-7H2,1-3H3.
What are the key properties of 1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol?
1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol has a molecular weight of 258.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[propyl-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]amino]ethanethiol is sourced from PubChem (CID 170259011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).