benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate

C21H22F3NO3 — CID 69197791

IUPACbenzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(OCc1ccccc1)N(Cc1cc(F)c(F)cc1F)C1CCC(O)CC1
InChIInChI=1S/C21H22F3NO3/c22-18-11-20(24)19(23)10-15(18)12-25(16-6-8-17(26)9-7-16)21(27)28-13-14-4-2-1-3-5-14/h1-5,10-11,16-17,26H,6-9,12-13H2
InChIKeyXWNAKAJBIIPWAD-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.55
Rot. Bonds5

About benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate

benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 69197791) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
PubChem CID69197791
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Namebenzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(OCc1ccccc1)N(Cc1cc(F)c(F)cc1F)C1CCC(O)CC1
InChIInChI=1S/C21H22F3NO3/c22-18-11-20(24)19(23)10-15(18)12-25(16-6-8-17(26)9-7-16)21(27)28-13-14-4-2-1-3-5-14/h1-5,10-11,16-17,26H,6-9,12-13H2
InChIKeyXWNAKAJBIIPWAD-UHFFFAOYSA-N
XLogP4.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate (CID 69197791) is benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate is O=C(OCc1ccccc1)N(Cc1cc(F)c(F)cc1F)C1CCC(O)CC1.
What is the InChIKey of benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is XWNAKAJBIIPWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c22-18-11-20(24)19(23)10-15(18)12-25(16-6-8-17(26)9-7-16)21(27)28-13-14-4-2-1-3-5-14/h1-5,10-11,16-17,26H,6-9,12-13H2.
What are the key properties of benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 393.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 69197791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).