benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate

C27H33BrF3NO3 — CID 69196066

IUPACbenzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(OCc1ccccc1)N(Cc1cc(F)c(F)cc1F)C1CCC(OCCCCCCBr)CC1
InChIInChI=1S/C27H33BrF3NO3/c28-14-6-1-2-7-15-34-23-12-10-22(11-13-23)32(18-21-16-25(30)26(31)17-24(21)29)27(33)35-19-20-8-4-3-5-9-20/h3-5,8-9,16-17,22-23H,1-2,6-7,10-15,18-19H2
InChIKeyFMYIGMBOVOJHBC-UHFFFAOYSA-N
MW556.46 g/mol
LogP7.53
Rot. Bonds12

About benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate

benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 69196066) has the molecular formula C27H33BrF3NO3 and a molecular weight of 556.46 g/mol. Its IUPAC name is benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate
PubChem CID69196066
Molecular FormulaC27H33BrF3NO3
Molecular Weight556.46 g/mol
Exact Mass555.16
IUPAC Namebenzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(OCc1ccccc1)N(Cc1cc(F)c(F)cc1F)C1CCC(OCCCCCCBr)CC1
InChIInChI=1S/C27H33BrF3NO3/c28-14-6-1-2-7-15-34-23-12-10-22(11-13-23)32(18-21-16-25(30)26(31)17-24(21)29)27(33)35-19-20-8-4-3-5-9-20/h3-5,8-9,16-17,22-23H,1-2,6-7,10-15,18-19H2
InChIKeyFMYIGMBOVOJHBC-UHFFFAOYSA-N
XLogP7.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.46
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate (CID 69196066) is benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate is O=C(OCc1ccccc1)N(Cc1cc(F)c(F)cc1F)C1CCC(OCCCCCCBr)CC1.
What is the InChIKey of benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is FMYIGMBOVOJHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrF3NO3/c28-14-6-1-2-7-15-34-23-12-10-22(11-13-23)32(18-21-16-25(30)26(31)17-24(21)29)27(33)35-19-20-8-4-3-5-9-20/h3-5,8-9,16-17,22-23H,1-2,6-7,10-15,18-19H2.
What are the key properties of benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 556.46 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-bromohexoxy)cyclohexyl]-N-[(2,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 69196066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).