benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate

C19H19BrF3NO3 — CID 66581924

IUPACbenzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate
SMILESO=C(NCCCCc1cc(Br)cc(OC(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C19H19BrF3NO3/c20-16-10-15(11-17(12-16)27-19(21,22)23)8-4-5-9-24-18(25)26-13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,24,25)
InChIKeyXITVGJHAXDNXQD-UHFFFAOYSA-N
MW446.26 g/mol
LogP5.60
Rot. Bonds8

About benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate

benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate (PubChem CID 66581924) has the molecular formula C19H19BrF3NO3 and a molecular weight of 446.26 g/mol. Its IUPAC name is benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate
PubChem CID66581924
Molecular FormulaC19H19BrF3NO3
Molecular Weight446.26 g/mol
Exact Mass445.05
IUPAC Namebenzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate
SMILESO=C(NCCCCc1cc(Br)cc(OC(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C19H19BrF3NO3/c20-16-10-15(11-17(12-16)27-19(21,22)23)8-4-5-9-24-18(25)26-13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,24,25)
InChIKeyXITVGJHAXDNXQD-UHFFFAOYSA-N
XLogP5.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.26
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857203
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid
CID 167739160
benzyl N-[4-[3-(2,3-dihydroxypropoxy)phenyl]butyl]carbamate
CID 11494508
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate
CID 66581926
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[4-[3-[4-(hydroxymethyl)phenyl]phenyl]butyl]carbamate
CID 67456713
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate (CID 66581924) is benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate is O=C(NCCCCc1cc(Br)cc(OC(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate?
The InChIKey is XITVGJHAXDNXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3NO3/c20-16-10-15(11-17(12-16)27-19(21,22)23)8-4-5-9-24-18(25)26-13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,24,25).
What are the key properties of benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate?
benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate has a molecular weight of 446.26 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate is sourced from PubChem (CID 66581924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).