(2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate

C24H36F5NO5 — CID 152605963

IUPAC(2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate
SMILESCCCCCCCCC(CCCCNC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(OC)(OC)OC
InChIInChI=1S/C24H36F5NO5/c1-5-6-7-8-9-10-13-16(24(32-2,33-3)34-4)14-11-12-15-30-23(31)35-22-20(28)18(26)17(25)19(27)21(22)29/h16H,5-15H2,1-4H3,(H,30,31)
InChIKeyYYMWACQKHKCKHZ-UHFFFAOYSA-N
MW513.54 g/mol
LogP6.60
Rot. Bonds17

About (2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate

(2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate (PubChem CID 152605963) has the molecular formula C24H36F5NO5 and a molecular weight of 513.54 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate
PubChem CID152605963
Molecular FormulaC24H36F5NO5
Molecular Weight513.54 g/mol
Exact Mass513.25
IUPAC Name(2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate
SMILESCCCCCCCCC(CCCCNC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(OC)(OC)OC
InChIInChI=1S/C24H36F5NO5/c1-5-6-7-8-9-10-13-16(24(32-2,33-3)34-4)14-11-12-15-30-23(31)35-22-20(28)18(26)17(25)19(27)21(22)29/h16H,5-15H2,1-4H3,(H,30,31)
InChIKeyYYMWACQKHKCKHZ-UHFFFAOYSA-N
XLogP6.60
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate
CID 150021143
1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea
CID 151001293
6-(trimethoxymethyl)tridecane
CID 151806345
(2,3,4,5,6-pentafluorophenyl) N-[4-[methoxy(dimethyl)silyl]butyl]carbamate
CID 90172412
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 151465673
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315
(2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate
CID 157104676
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
methyl N-nonylcarbamate
CID 5102101
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate (CID 152605963) is (2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate is CCCCCCCCC(CCCCNC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(OC)(OC)OC.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate?
The InChIKey is YYMWACQKHKCKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F5NO5/c1-5-6-7-8-9-10-13-16(24(32-2,33-3)34-4)14-11-12-15-30-23(31)35-22-20(28)18(26)17(25)19(27)21(22)29/h16H,5-15H2,1-4H3,(H,30,31).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate?
(2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate has a molecular weight of 513.54 g/mol, XLogP of 6.60, 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-[5-(trimethoxymethyl)tridecyl]carbamate is sourced from PubChem (CID 152605963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).