5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine

C23H35F3N2 — CID 23190459

IUPAC5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C23H35F3N2/c1-2-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-27-22(28-16-21)23(24,25)26/h15-20H,2-14H2,1H3
InChIKeyFXBNZWAGGRHEEX-UHFFFAOYSA-N
MW396.54 g/mol
LogP7.55
Rot. Bonds7

About 5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine

5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 23190459) has the molecular formula C23H35F3N2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
PubChem CID23190459
Molecular FormulaC23H35F3N2
Molecular Weight396.54 g/mol
Exact Mass396.28
IUPAC Name5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C23H35F3N2/c1-2-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-27-22(28-16-21)23(24,25)26/h15-20H,2-14H2,1H3
InChIKeyFXBNZWAGGRHEEX-UHFFFAOYSA-N
XLogP7.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclohexylpyrimidin-2-amine
CID 13163993
4-(4,4-Difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine
CID 50982072
2-Chloro-5-(cyclohexyl)pyrimidine
CID 66520029
5-Heptyl-2-methylpyrimidine
CID 13660600
5-(1-Adamantyl) pyrimidine
CID 85774557
2-[(2-Tert-butylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 11243830
2-[4-(2-Fluoroethyl)cyclohexyl]-5-methylpyrimidine
CID 18344182
2-[4-(2-Fluoroethyl)cyclohexyl]-5-pentylpyrimidine
CID 18344186
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-methylpyrimidine
CID 18344198
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-propylpyrimidine
CID 18344201
4-[5-(4-Butylcyclohexyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 19380348
trans-5-(4-Pentylcyclohexyl)-2-pyrimidinecarbonitrile
CID 19380481

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (CID 23190459) is 5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is CCCCCCC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of 5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is FXBNZWAGGRHEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N2/c1-2-3-4-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-27-22(28-16-21)23(24,25)26/h15-20H,2-14H2,1H3.
What are the key properties of 5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 396.54 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 23190459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).