benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate

C24H17F10N3O2 — CID 90816442

IUPACbenzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate
SMILESO=C(OCc1ccccc1)N(CCN(F)c1cc(F)c(F)c(F)c1F)CCN(F)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C24H17F10N3O2/c25-14-10-16(20(29)22(31)18(14)27)36(33)8-6-35(24(38)39-12-13-4-2-1-3-5-13)7-9-37(34)17-11-15(26)19(28)23(32)21(17)30/h1-5,10-11H,6-9,12H2
InChIKeyHUNSJIPLMFJRCB-UHFFFAOYSA-N
MW569.40 g/mol
LogP6.52
Rot. Bonds10

About benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate

benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate (PubChem CID 90816442) has the molecular formula C24H17F10N3O2 and a molecular weight of 569.40 g/mol. Its IUPAC name is benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate
PubChem CID90816442
Molecular FormulaC24H17F10N3O2
Molecular Weight569.40 g/mol
Exact Mass569.12
IUPAC Namebenzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate
SMILESO=C(OCc1ccccc1)N(CCN(F)c1cc(F)c(F)c(F)c1F)CCN(F)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C24H17F10N3O2/c25-14-10-16(20(29)22(31)18(14)27)36(33)8-6-35(24(38)39-12-13-4-2-1-3-5-13)7-9-37(34)17-11-15(26)19(28)23(32)21(17)30/h1-5,10-11H,6-9,12H2
InChIKeyHUNSJIPLMFJRCB-UHFFFAOYSA-N
XLogP6.52
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.40
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

CID 24207949
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CID 24762955
CID 25120701
CID 25120701
CID 25181744
CID 25181744
CID 25182139
CID 25182139
CID 25183604
CID 25183604
CID 25183753
CID 25183753
CID 44231030
CID 44231030
CID 44231031
CID 44231031
CID 53474286
CID 53474286
CID 67281555
CID 67281555

Frequently Asked Questions

What is the IUPAC name of benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate?
The IUPAC name of benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate (CID 90816442) is benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate.
What is the SMILES notation for benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate?
The canonical SMILES for benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate is O=C(OCc1ccccc1)N(CCN(F)c1cc(F)c(F)c(F)c1F)CCN(F)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate?
The InChIKey is HUNSJIPLMFJRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F10N3O2/c25-14-10-16(20(29)22(31)18(14)27)36(33)8-6-35(24(38)39-12-13-4-2-1-3-5-13)7-9-37(34)17-11-15(26)19(28)23(32)21(17)30/h1-5,10-11H,6-9,12H2.
What are the key properties of benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate?
benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate has a molecular weight of 569.40 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N-bis[2-(N,2,3,4,5-pentafluoroanilino)ethyl]carbamate is sourced from PubChem (CID 90816442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).