4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline

C32H43F3N2 — CID 20670696

IUPAC4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline
SMILESCCCCCCCCc1ccc(C(C)(C)CC(C)(C)C)cc1Cc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C32H43F3N2/c1-7-8-9-10-11-12-15-23-18-19-25(31(5,6)22-30(2,3)4)20-24(23)21-28-26-16-13-14-17-27(26)36-29(37-28)32(33,34)35/h13-14,16-20H,7-12,15,21-22H2,1-6H3
InChIKeyUCNCOWUONVQJDZ-UHFFFAOYSA-N
MW512.70 g/mol
LogP9.86
Rot. Bonds11

About 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline

4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline (PubChem CID 20670696) has the molecular formula C32H43F3N2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline
PubChem CID20670696
Molecular FormulaC32H43F3N2
Molecular Weight512.70 g/mol
Exact Mass512.34
IUPAC Name4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline
SMILESCCCCCCCCc1ccc(C(C)(C)CC(C)(C)C)cc1Cc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C32H43F3N2/c1-7-8-9-10-11-12-15-23-18-19-25(31(5,6)22-30(2,3)4)20-24(23)21-28-26-16-13-14-17-27(26)36-29(37-28)32(33,34)35/h13-14,16-20H,7-12,15,21-22H2,1-6H3
InChIKeyUCNCOWUONVQJDZ-UHFFFAOYSA-N
XLogP9.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline with MolForge

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Related Compounds

4-(4-Fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine
CID 196968
5-Phenethylquinazoline-2,4-diamine
CID 490662
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine
CID 5288016
5-Methyl-6-phenylquinazoline-2,4-diamine
CID 25271556
Benzo[f]quinazoline-1,3-diamine
CID 456184
1-(6-Fluoro-4-phenylquinazolin-2-yl)guanidine
CID 2960739
7-Ethyl-2,4-dimethylbenzo[b][1,8]naphthyridin-5-amine
CID 711946
4-Cyclohexyl-2-phenylquinazoline
CID 23640938
2,4,9-Trimethylbenzo(b)(1,8)naphthyridin-5-amine
CID 698490
1,4,8-Trimethyl-12-quinolino[2,3-b]quinolinamine
CID 865238
GNF-Pf-1241
CID 2853458
7-Phenylquinazoline-2,4-diamine
CID 56669623

Frequently Asked Questions

What is the IUPAC name of 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline (CID 20670696) is 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline is CCCCCCCCc1ccc(C(C)(C)CC(C)(C)C)cc1Cc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline?
The InChIKey is UCNCOWUONVQJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N2/c1-7-8-9-10-11-12-15-23-18-19-25(31(5,6)22-30(2,3)4)20-24(23)21-28-26-16-13-14-17-27(26)36-29(37-28)32(33,34)35/h13-14,16-20H,7-12,15,21-22H2,1-6H3.
What are the key properties of 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline?
4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline has a molecular weight of 512.70 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 20670696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).