2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene

C74H94ClF5N4O — CID 158002307

About 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene

2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene (PubChem CID 158002307) has the molecular formula C74H94ClF5N4O and a molecular weight of 1186.04 g/mol. Its IUPAC name is 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene
• PubChem CID: 158002307
• Molecular Formula: C74H94ClF5N4O
• Molecular Weight: 1186.04 g/mol
• Exact Mass: 1184.70
• IUPAC Name: 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene
• SMILES: CC(C)(C)c1ncccc1F.CC(C)c1ccccc1C#N.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.CC(C)c1ncccn1.COc1ccccc1C(C)C.Cc1ccccc1C(C)C
• InChI: InChI=1S/C10H11F3.C10H11N.C10H14O.C10H14.C9H11Cl.C9H12FN.C9H11F.C7H10N2/c1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)10-6-4-3-5-9(10)7-11;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;1-9(2,3)8-7(10)5-4-6-11-8;1-7(2)8-5-3-4-6-9(8)10;1-6(2)7-8-4-3-5-9-7/h3-7H,1-2H3;3-6,8H,1-2H3;4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;3-7H,1-2H3;3-6H,1-2H3
• InChIKey: FDWMNXPKTXHZDT-UHFFFAOYSA-N
• XLogP: 22.98
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.04
LogP ≤ 5	22.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene?

The IUPAC name of 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene (CID 158002307) is 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene.

What is the SMILES notation for 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene?

The canonical SMILES for 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene is CC(C)(C)c1ncccc1F.CC(C)c1ccccc1C#N.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.CC(C)c1ncccn1.COc1ccccc1C(C)C.Cc1ccccc1C(C)C.

What is the InChIKey of 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene?

The InChIKey is FDWMNXPKTXHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3.C10H11N.C10H14O.C10H14.C9H11Cl.C9H12FN.C9H11F.C7H10N2/c1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)10-6-4-3-5-9(10)7-11;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;1-9(2,3)8-7(10)5-4-6-11-8;1-7(2)8-5-3-4-6-9(8)10;1-6(2)7-8-4-3-5-9-7/h3-7H,1-2H3;3-6,8H,1-2H3;4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;3-7H,1-2H3;3-6H,1-2H3.

What are the key properties of 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene?

2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene has a molecular weight of 1186.04 g/mol, XLogP of 22.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-fluoropyridine;1-chloro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-propan-2-ylbenzonitrile;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 158002307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).