2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine

C19H27F3N2 — CID 90990693

IUPAC2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine
SMILESCCC1=C(CCC2=NC(C(F)(F)F)=CC(C)N2C)CC=CCCC1
InChIInChI=1S/C19H27F3N2/c1-4-15-9-7-5-6-8-10-16(15)11-12-18-23-17(19(20,21)22)13-14(2)24(18)3/h6,8,13-14H,4-5,7,9-12H2,1-3H3
InChIKeyFSIBOHIOGHRRFU-UHFFFAOYSA-N
MW340.43 g/mol
LogP5.78
Rot. Bonds4

About 2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine

2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine (PubChem CID 90990693) has the molecular formula C19H27F3N2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine.

Molecular Properties

Compound Name2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine
PubChem CID90990693
Molecular FormulaC19H27F3N2
Molecular Weight340.43 g/mol
Exact Mass340.21
IUPAC Name2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine
SMILESCCC1=C(CCC2=NC(C(F)(F)F)=CC(C)N2C)CC=CCCC1
InChIInChI=1S/C19H27F3N2/c1-4-15-9-7-5-6-8-10-16(15)11-12-18-23-17(19(20,21)22)13-14(2)24(18)3/h6,8,13-14H,4-5,7,9-12H2,1-3H3
InChIKeyFSIBOHIOGHRRFU-UHFFFAOYSA-N
XLogP5.78
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine;ethane
CID 143949812
N-buta-1,3-dien-2-yl-1-methyl-3-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidin-2-imine
CID 143949813
(5Z)-2-(cyclohexen-1-yl)-1-methyl-9-methylidene-7,8-dihydro-4H-1,3-diazonine
CID 89192457
(6Z,8Z)-N,1-di(propan-2-yl)-3,4-dihydrocycloocta[b]pyridin-2-imine
CID 173809943

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine?
The IUPAC name of 2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine (CID 90990693) is 2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine.
What is the SMILES notation for 2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine?
The canonical SMILES for 2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine is CCC1=C(CCC2=NC(C(F)(F)F)=CC(C)N2C)CC=CCCC1.
What is the InChIKey of 2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine?
The InChIKey is FSIBOHIOGHRRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2/c1-4-15-9-7-5-6-8-10-16(15)11-12-18-23-17(19(20,21)22)13-14(2)24(18)3/h6,8,13-14H,4-5,7,9-12H2,1-3H3.
What are the key properties of 2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine?
2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine has a molecular weight of 340.43 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylcycloocta-1,6-dien-1-yl)ethyl]-3,4-dimethyl-6-(trifluoromethyl)-4H-pyrimidine is sourced from PubChem (CID 90990693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).