(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate

C30H24F20N2O3 — CID 10930882

IUPAC(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)NCc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H24F20N2O3/c1-21(2,10-11-22(31,32)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)29(46,47)30(48,49)50)55-20(54)52-13-15-6-8-17(9-7-15)19(53)51-14-16-4-3-5-18(12-16)23(33,34)35/h3-9,12H,10-11,13-14H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyRNRQXDSTNWOGGX-UHFFFAOYSA-N
MW840.49 g/mol
LogP10.43
Rot. Bonds15

About (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 10930882) has the molecular formula C30H24F20N2O3 and a molecular weight of 840.49 g/mol. Its IUPAC name is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate
PubChem CID10930882
Molecular FormulaC30H24F20N2O3
Molecular Weight840.49 g/mol
Exact Mass840.15
IUPAC Name(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)NCc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H24F20N2O3/c1-21(2,10-11-22(31,32)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)29(46,47)30(48,49)50)55-20(54)52-13-15-6-8-17(9-7-15)19(53)51-14-16-4-3-5-18(12-16)23(33,34)35/h3-9,12H,10-11,13-14H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyRNRQXDSTNWOGGX-UHFFFAOYSA-N
XLogP10.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.49
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate (CID 10930882) is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate is CC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)NCc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is RNRQXDSTNWOGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F20N2O3/c1-21(2,10-11-22(31,32)24(36,37)25(38,39)26(40,41)27(42,43)28(44,45)29(46,47)30(48,49)50)55-20(54)52-13-15-6-8-17(9-7-15)19(53)51-14-16-4-3-5-18(12-16)23(33,34)35/h3-9,12H,10-11,13-14H2,1-2H3,(H,51,53)(H,52,54).
What are the key properties of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate?
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 840.49 g/mol, XLogP of 10.43, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-[[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 10930882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).