4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine

C13H15F3N2 — CID 122451398

IUPAC4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine
SMILESCCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1
InChIInChI=1S/C13H15F3N2/c1-2-11-7-12(18-8-17-11)9-3-5-10(6-4-9)13(14,15)16/h3,7-8,10H,2,4-6H2,1H3
InChIKeyTWCZHBRODUFUAB-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.78
Rot. Bonds2

About 4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine

4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine (PubChem CID 122451398) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine
PubChem CID122451398
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine
SMILESCCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1
InChIInChI=1S/C13H15F3N2/c1-2-11-7-12(18-8-17-11)9-3-5-10(6-4-9)13(14,15)16/h3,7-8,10H,2,4-6H2,1H3
InChIKeyTWCZHBRODUFUAB-UHFFFAOYSA-N
XLogP3.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 18923
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CID 817368
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CID 817540
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CID 356458
CID 356458
CID 598429
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CID 4445680
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CID 2984907
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CID 10631842
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CID 24208801
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CID 118403326
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CID 598148
CID 598148

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine?
The IUPAC name of 4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine (CID 122451398) is 4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine.
What is the SMILES notation for 4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine?
The canonical SMILES for 4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine is CCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1.
What is the InChIKey of 4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine?
The InChIKey is TWCZHBRODUFUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-2-11-7-12(18-8-17-11)9-3-5-10(6-4-9)13(14,15)16/h3,7-8,10H,2,4-6H2,1H3.
What are the key properties of 4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine?
4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine has a molecular weight of 256.27 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidine is sourced from PubChem (CID 122451398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).