2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol

C12H17ClF3N3O — CID 106767479

IUPAC2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol
SMILESCCC(CC)N(CCO)c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C12H17ClF3N3O/c1-3-8(4-2)19(5-6-20)10-7-9(13)17-11(18-10)12(14,15)16/h7-8,20H,3-6H2,1-2H3
InChIKeyREDJKOYXYPGMCS-UHFFFAOYSA-N
MW311.74 g/mol
LogP3.14
Rot. Bonds6

About 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol

2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol (PubChem CID 106767479) has the molecular formula C12H17ClF3N3O and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol.

Molecular Properties

Compound Name2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol
PubChem CID106767479
Molecular FormulaC12H17ClF3N3O
Molecular Weight311.74 g/mol
Exact Mass311.10
IUPAC Name2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol
SMILESCCC(CC)N(CCO)c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C12H17ClF3N3O/c1-3-8(4-2)19(5-6-20)10-7-9(13)17-11(18-10)12(14,15)16/h7-8,20H,3-6H2,1-2H3
InChIKeyREDJKOYXYPGMCS-UHFFFAOYSA-N
XLogP3.14
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol?
The IUPAC name of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol (CID 106767479) is 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol.
What is the SMILES notation for 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol?
The canonical SMILES for 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol is CCC(CC)N(CCO)c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol?
The InChIKey is REDJKOYXYPGMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3O/c1-3-8(4-2)19(5-6-20)10-7-9(13)17-11(18-10)12(14,15)16/h7-8,20H,3-6H2,1-2H3.
What are the key properties of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol?
2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol has a molecular weight of 311.74 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-pentan-3-ylamino]ethanol is sourced from PubChem (CID 106767479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).