5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine

C13H17BrF2N2 — CID 114205870

IUPAC5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine
SMILESCC1CCC(c2ncc(CBr)c(C(F)F)n2)CC1
InChIInChI=1S/C13H17BrF2N2/c1-8-2-4-9(5-3-8)13-17-7-10(6-14)11(18-13)12(15)16/h7-9,12H,2-6H2,1H3
InChIKeyHCKSMPYNILIPSB-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.60
Rot. Bonds3

About 5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine

5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine (PubChem CID 114205870) has the molecular formula C13H17BrF2N2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine
PubChem CID114205870
Molecular FormulaC13H17BrF2N2
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine
SMILESCC1CCC(c2ncc(CBr)c(C(F)F)n2)CC1
InChIInChI=1S/C13H17BrF2N2/c1-8-2-4-9(5-3-8)13-17-7-10(6-14)11(18-13)12(15)16/h7-9,12H,2-6H2,1H3
InChIKeyHCKSMPYNILIPSB-UHFFFAOYSA-N
XLogP4.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine (CID 114205870) is 5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine is CC1CCC(c2ncc(CBr)c(C(F)F)n2)CC1.
What is the InChIKey of 5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine?
The InChIKey is HCKSMPYNILIPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2/c1-8-2-4-9(5-3-8)13-17-7-10(6-14)11(18-13)12(15)16/h7-9,12H,2-6H2,1H3.
What are the key properties of 5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine?
5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine has a molecular weight of 319.19 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-(difluoromethyl)-2-(4-methylcyclohexyl)pyrimidine is sourced from PubChem (CID 114205870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).