(2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride

C12H14ClF3N4O — CID 166071514

IUPAC(2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@@H](C)N1C(=O)Cl
InChIInChI=1S/C12H14ClF3N4O/c1-7-5-19(6-8(2)20(7)10(13)21)11-17-3-9(4-18-11)12(14,15)16/h3-4,7-8H,5-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyCHHOWVLEHNVDQP-HTQZYQBOSA-N
MW322.72 g/mol
LogP2.75
Rot. Bonds1

About (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride

(2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride (PubChem CID 166071514) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride.

Molecular Properties

Compound Name(2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride
PubChem CID166071514
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name(2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride
SMILESC[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@@H](C)N1C(=O)Cl
InChIInChI=1S/C12H14ClF3N4O/c1-7-5-19(6-8(2)20(7)10(13)21)11-17-3-9(4-18-11)12(14,15)16/h3-4,7-8H,5-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyCHHOWVLEHNVDQP-HTQZYQBOSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride?
The IUPAC name of (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride (CID 166071514) is (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride.
What is the SMILES notation for (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride?
The canonical SMILES for (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride is C[C@@H]1CN(c2ncc(C(F)(F)F)cn2)C[C@@H](C)N1C(=O)Cl.
What is the InChIKey of (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride?
The InChIKey is CHHOWVLEHNVDQP-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H14ClF3N4O/c1-7-5-19(6-8(2)20(7)10(13)21)11-17-3-9(4-18-11)12(14,15)16/h3-4,7-8H,5-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride?
(2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride has a molecular weight of 322.72 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl chloride is sourced from PubChem (CID 166071514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).