COLHBXKDCYBWIT-UHFFFAOYSA-N

C11H17F3N2O2S — CID 147260413

IUPAC[2-[methyl-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]amino]-1,3-thiazol-5-yl]methanol
SMILESCC(OCCCN(C)c1ncc(CO)s1)C(F)(F)F
InChIInChI=1S/C11H17F3N2O2S/c1-8(11(12,13)14)18-5-3-4-16(2)10-15-6-9(7-17)19-10/h6,8,17H,3-5,7H2,1-2H3
InChIKeyCOLHBXKDCYBWIT-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.43
Rot. Bonds7

About COLHBXKDCYBWIT-UHFFFAOYSA-N

COLHBXKDCYBWIT-UHFFFAOYSA-N (PubChem CID 147260413) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is [2-[methyl-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]amino]-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound NameCOLHBXKDCYBWIT-UHFFFAOYSA-N
PubChem CID147260413
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC Name[2-[methyl-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]amino]-1,3-thiazol-5-yl]methanol
SMILESCC(OCCCN(C)c1ncc(CO)s1)C(F)(F)F
InChIInChI=1S/C11H17F3N2O2S/c1-8(11(12,13)14)18-5-3-4-16(2)10-15-6-9(7-17)19-10/h6,8,17H,3-5,7H2,1-2H3
InChIKeyCOLHBXKDCYBWIT-UHFFFAOYSA-N
XLogP2.43
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 COLHBXKDCYBWIT-UHFFFAOYSA-N?
The IUPAC name of COLHBXKDCYBWIT-UHFFFAOYSA-N (CID 147260413) is [2-[methyl-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]amino]-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for COLHBXKDCYBWIT-UHFFFAOYSA-N?
The canonical SMILES for COLHBXKDCYBWIT-UHFFFAOYSA-N is CC(OCCCN(C)c1ncc(CO)s1)C(F)(F)F.
What is the InChIKey of COLHBXKDCYBWIT-UHFFFAOYSA-N?
The InChIKey is COLHBXKDCYBWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c1-8(11(12,13)14)18-5-3-4-16(2)10-15-6-9(7-17)19-10/h6,8,17H,3-5,7H2,1-2H3.
What are the key properties of COLHBXKDCYBWIT-UHFFFAOYSA-N?
COLHBXKDCYBWIT-UHFFFAOYSA-N has a molecular weight of 298.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for COLHBXKDCYBWIT-UHFFFAOYSA-N is sourced from PubChem (CID 147260413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).