acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol

C35H28F13NO3 — CID 143472242

About acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol

acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol (PubChem CID 143472242) has the molecular formula C35H28F13NO3 and a molecular weight of 757.59 g/mol. Its IUPAC name is acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol.

Molecular Properties

• Compound Name: acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol
• PubChem CID: 143472242
• Molecular Formula: C35H28F13NO3
• Molecular Weight: 757.59 g/mol
• Exact Mass: 757.19
• IUPAC Name: acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol
• SMILES: C#C.CC(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.Cc1ccc(CO)cc1.NC(=O)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C17H11F9O.C8H5F4NO.C8H10O.C2H2/c1-8(9-2-3-14(19)13(6-9)16(22,23)24)10-4-11(18)7-12(5-10)27-17(25,26)15(20)21;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12;1-7-2-4-8(6-9)5-3-7;1-2/h2-8,15H,1H3;1-3H,(H2,13,14);2-5,9H,6H2,1H3;1-2H
• InChIKey: PWNLGRMBUSCIRI-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 72.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.59
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol?

The IUPAC name of acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol (CID 143472242) is acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol.

What is the SMILES notation for acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol?

The canonical SMILES for acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol is C#C.CC(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.Cc1ccc(CO)cc1.NC(=O)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol?

The InChIKey is PWNLGRMBUSCIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F9O.C8H5F4NO.C8H10O.C2H2/c1-8(9-2-3-14(19)13(6-9)16(22,23)24)10-4-11(18)7-12(5-10)27-17(25,26)15(20)21;9-6-2-1-4(7(13)14)3-5(6)8(10,11)12;1-7-2-4-8(6-9)5-3-7;1-2/h2-8,15H,1H3;1-3H,(H2,13,14);2-5,9H,6H2,1H3;1-2H.

What are the key properties of acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol?

acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol has a molecular weight of 757.59 g/mol, XLogP of 10.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-fluoro-3-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-(1,1,2,2-tetrafluoroethoxy)benzene;4-fluoro-3-(trifluoromethyl)benzamide;(4-methylphenyl)methanol is sourced from PubChem (CID 143472242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).