1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine

C28H37ClFN3O — CID 142229407

IUPAC1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
SMILESCC(=O)c1c(F)ccc(C)c1Cl.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C11H13N3.C9H8ClFO.C8H16/c1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-5-3-4-7(11)8(6(2)12)9(5)10;1-7-3-5-8(2)6-4-7/h4-7H,1-3H3;3-4H,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyBPSPBAUWFRCUTC-UHFFFAOYSA-N
MW486.08 g/mol
LogP7.83
Rot. Bonds2

About 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine

1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142229407) has the molecular formula C28H37ClFN3O and a molecular weight of 486.08 g/mol. Its IUPAC name is 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
PubChem CID142229407
Molecular FormulaC28H37ClFN3O
Molecular Weight486.08 g/mol
Exact Mass485.26
IUPAC Name1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
SMILESCC(=O)c1c(F)ccc(C)c1Cl.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1
InChIInChI=1S/C11H13N3.C9H8ClFO.C8H16/c1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-5-3-4-7(11)8(6(2)12)9(5)10;1-7-3-5-8(2)6-4-7/h4-7H,1-3H3;3-4H,1-2H3;7-8H,3-6H2,1-2H3
InChIKeyBPSPBAUWFRCUTC-UHFFFAOYSA-N
XLogP7.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.08
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine with MolForge

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Related Compounds

1,1-bis(4-chlorophenyl)propan-2-one;1,4-dimethylcyclohexane;ethane;N,N,2-trimethylquinazolin-4-amine
CID 142228930
1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one
CID 142228370
1,4-dimethylcyclohexane;1-(3-phenylcinnolin-4-yl)ethanone;N,N,2-trimethylquinazolin-4-amine
CID 142230283
1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine
CID 142229547
(E)-4-(N-amino-4-chloroanilino)-3-methylhept-3-en-2-one;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230372
1,4-dimethylcyclohexane;ethylcyclopropane;N,N,2-trimethylquinazolin-4-amine
CID 142230066
1-(4-bromophenyl)ethanone;ethane;methylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142228800
1-methyl-4-propylcyclohexane;N,N,2-trimethylquinazolin-4-amine
CID 142230163
1-(2-chloro-6-fluoro-3-methylphenyl)ethanone
CID 2773655
N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine
CID 142228957
N-(4-methylcyclohexyl)-4-phenylbutanamide;N,N,2-trimethylquinazolin-4-amine
CID 142229062
[2-[(4-methylcyclohexyl)methylamino]-2-oxo-1-phenylethyl] acetate;N,N,2-trimethylquinazolin-4-amine
CID 142229573

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
The IUPAC name of 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine (CID 142229407) is 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine.
What is the SMILES notation for 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
The canonical SMILES for 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine is CC(=O)c1c(F)ccc(C)c1Cl.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1.
What is the InChIKey of 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
The InChIKey is BPSPBAUWFRCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3.C9H8ClFO.C8H16/c1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-5-3-4-7(11)8(6(2)12)9(5)10;1-7-3-5-8(2)6-4-7/h4-7H,1-3H3;3-4H,1-2H3;7-8H,3-6H2,1-2H3.
What are the key properties of 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine?
1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 486.08 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluoro-3-methylphenyl)ethanone;1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142229407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).