(2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate

C27H42F5NO5 — CID 150021143

About (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate

(2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate (PubChem CID 150021143) has the molecular formula C27H42F5NO5 and a molecular weight of 555.63 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate
• PubChem CID: 150021143
• Molecular Formula: C27H42F5NO5
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.30
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate
• SMILES: CCCCCCCCC(CNC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(OC(C)C)(OC(C)C)OC(C)C
• InChI: InChI=1S/C27H42F5NO5/c1-8-9-10-11-12-13-14-19(27(36-16(2)3,37-17(4)5)38-18(6)7)15-33-26(34)35-25-23(31)21(29)20(28)22(30)24(25)32/h16-19H,8-15H2,1-7H3,(H,33,34)
• InChIKey: DFGWJUMZYPUFSU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate (CID 150021143) is (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate is CCCCCCCCC(CNC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(OC(C)C)(OC(C)C)OC(C)C.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate?

The InChIKey is DFGWJUMZYPUFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F5NO5/c1-8-9-10-11-12-13-14-19(27(36-16(2)3,37-17(4)5)38-18(6)7)15-33-26(34)35-25-23(31)21(29)20(28)22(30)24(25)32/h16-19H,8-15H2,1-7H3,(H,33,34).

What are the key properties of (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate?

(2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate has a molecular weight of 555.63 g/mol, XLogP of 7.77, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate is sourced from PubChem (CID 150021143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).