5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane

C21H24BrF4NO4 — CID 159312123

IUPAC5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane
SMILESC.C.CC(C)(C)OC(=O)Nc1cc(F)c(F)c(C=O)c1.O=Cc1cc(Br)cc(F)c1F
InChIInChI=1S/C12H13F2NO3.C7H3BrF2O.2CH4/c1-12(2,3)18-11(17)15-8-4-7(6-16)10(14)9(13)5-8;8-5-1-4(3-11)7(10)6(9)2-5;;/h4-6H,1-3H3,(H,15,17);1-3H;2*1H4
InChIKeyLCRHTGGBCVCQTC-UHFFFAOYSA-N
MW510.32 g/mol
LogP6.94
Rot. Bonds3

About 5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane

5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane (PubChem CID 159312123) has the molecular formula C21H24BrF4NO4 and a molecular weight of 510.32 g/mol. Its IUPAC name is 5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane.

Molecular Properties

Compound Name5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane
PubChem CID159312123
Molecular FormulaC21H24BrF4NO4
Molecular Weight510.32 g/mol
Exact Mass509.08
IUPAC Name5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane
SMILESC.C.CC(C)(C)OC(=O)Nc1cc(F)c(F)c(C=O)c1.O=Cc1cc(Br)cc(F)c1F
InChIInChI=1S/C12H13F2NO3.C7H3BrF2O.2CH4/c1-12(2,3)18-11(17)15-8-4-7(6-16)10(14)9(13)5-8;8-5-1-4(3-11)7(10)6(9)2-5;;/h4-6H,1-3H3,(H,15,17);1-3H;2*1H4
InChIKeyLCRHTGGBCVCQTC-UHFFFAOYSA-N
XLogP6.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.32
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane
CID 159677446
tert-butyl N-(4-chloro-3-fluoro-5-formylphenyl)carbamate
CID 84810125
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
tert-butyl N-(3-formyl-4-hydroxy-5-methoxyphenyl)carbamate
CID 84808067
tert-butyl N-(3-ethenyl-4-fluoro-5-methylphenyl)carbamate
CID 178053772
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295
tert-butyl N-(3-fluoro-5-formyl-2,4-dihydroxyphenyl)carbamate
CID 84809356
tert-butyl N-(2-fluoro-5-formyl-3,4-dihydroxyphenyl)carbamate
CID 84809357
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane?
The IUPAC name of 5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane (CID 159312123) is 5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane.
What is the SMILES notation for 5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane?
The canonical SMILES for 5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane is C.C.CC(C)(C)OC(=O)Nc1cc(F)c(F)c(C=O)c1.O=Cc1cc(Br)cc(F)c1F.
What is the InChIKey of 5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane?
The InChIKey is LCRHTGGBCVCQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3.C7H3BrF2O.2CH4/c1-12(2,3)18-11(17)15-8-4-7(6-16)10(14)9(13)5-8;8-5-1-4(3-11)7(10)6(9)2-5;;/h4-6H,1-3H3,(H,15,17);1-3H;2*1H4.
What are the key properties of 5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane?
5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane has a molecular weight of 510.32 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane is sourced from PubChem (CID 159312123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).