tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate

C14H18FNO3 — CID 84808075

IUPACtert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate
SMILESCc1cc(C=O)c(C)c(F)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18FNO3/c1-8-6-10(7-17)9(2)11(15)12(8)16-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,16,18)
InChIKeyOBRHBALSOZNTJI-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate

tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate (PubChem CID 84808075) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate
PubChem CID84808075
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nametert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate
SMILESCc1cc(C=O)c(C)c(F)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18FNO3/c1-8-6-10(7-17)9(2)11(15)12(8)16-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,16,18)
InChIKeyOBRHBALSOZNTJI-UHFFFAOYSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.60
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

tert-butyl N-(3-formyl-2,4,6-trimethylphenyl)carbamate
CID 84807209
tert-butyl N-(2,4,6-trifluoro-3-methylphenyl)carbamate
CID 138750883
tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
CID 84805526
tert-butyl N-(3,6-difluoro-2-formylphenyl)carbamate
CID 118996744
tert-butyl N-(2,5-difluoro-4-formylphenyl)carbamate
CID 84805525
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-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
CID 10729437
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate
CID 123402023
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate (CID 84808075) is tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate is Cc1cc(C=O)c(C)c(F)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate?
The InChIKey is OBRHBALSOZNTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-8-6-10(7-17)9(2)11(15)12(8)16-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate?
tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate has a molecular weight of 267.30 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-fluoro-4-formyl-3,6-dimethylphenyl)carbamate is sourced from PubChem (CID 84808075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).