2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde

C12H7F3N2O3S — CID 88932495

IUPAC2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde
SMILESO=Cc1ccnc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C12H7F3N2O3S/c13-12(14,15)21(19,20)10-3-1-8(2-4-10)11-16-6-5-9(7-18)17-11/h1-7H
InChIKeyNNJWOGQPZWLGJI-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.25
Rot. Bonds3

About 2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde

2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde (PubChem CID 88932495) has the molecular formula C12H7F3N2O3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde
PubChem CID88932495
Molecular FormulaC12H7F3N2O3S
Molecular Weight316.26 g/mol
Exact Mass316.01
IUPAC Name2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde
SMILESO=Cc1ccnc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C12H7F3N2O3S/c13-12(14,15)21(19,20)10-3-1-8(2-4-10)11-16-6-5-9(7-18)17-11/h1-7H
InChIKeyNNJWOGQPZWLGJI-UHFFFAOYSA-N
XLogP2.25
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde?
The IUPAC name of 2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde (CID 88932495) is 2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde is O=Cc1ccnc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde?
The InChIKey is NNJWOGQPZWLGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O3S/c13-12(14,15)21(19,20)10-3-1-8(2-4-10)11-16-6-5-9(7-18)17-11/h1-7H.
What are the key properties of 2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde?
2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde has a molecular weight of 316.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfonyl)phenyl]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 88932495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).