tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

C15H14BrF6NO3 — CID 130350024

IUPACtert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cc(Br)cc(C=O)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14BrF6NO3/c1-12(2,3)26-11(25)23-13(14(17,18)19,15(20,21)22)9-4-8(7-24)5-10(16)6-9/h4-7H,1-3H3,(H,23,25)
InChIKeyXRIPBLWCSPYHKG-UHFFFAOYSA-N
MW450.17 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (PubChem CID 130350024) has the molecular formula C15H14BrF6NO3 and a molecular weight of 450.17 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
PubChem CID130350024
Molecular FormulaC15H14BrF6NO3
Molecular Weight450.17 g/mol
Exact Mass449.01
IUPAC Nametert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cc(Br)cc(C=O)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14BrF6NO3/c1-12(2,3)26-11(25)23-13(14(17,18)19,15(20,21)22)9-4-8(7-24)5-10(16)6-9/h4-7H,1-3H3,(H,23,25)
InChIKeyXRIPBLWCSPYHKG-UHFFFAOYSA-N
XLogP5.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.17
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine
CID 144724525
potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide
CID 172865916
tert-butyl N-[3-(3-bromo-5-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833337
tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
CID 84805526
tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
CID 66665702
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-(4-formyl-2-hydroxy-6-methoxyphenyl)carbamate
CID 84808060
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
3,5-dibromobenzaldehyde;ethane
CID 145297632
tert-butyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 22282534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (CID 130350024) is tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(c1cc(Br)cc(C=O)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The InChIKey is XRIPBLWCSPYHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF6NO3/c1-12(2,3)26-11(25)23-13(14(17,18)19,15(20,21)22)9-4-8(7-24)5-10(16)6-9/h4-7H,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate has a molecular weight of 450.17 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromo-5-formylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is sourced from PubChem (CID 130350024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).