tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate

C12H15ClFNO2 — CID 130520747

IUPACtert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-7-5-10(8(13)6-9(7)14)15-11(16)17-12(2,3)4/h5-6H,1-4H3,(H,15,16)
InChIKeyDPWAOAVHSNYAIZ-UHFFFAOYSA-N
MW259.71 g/mol
LogP4.13
Rot. Bonds1

About tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate

tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate (PubChem CID 130520747) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
PubChem CID130520747
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Nametert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-7-5-10(8(13)6-9(7)14)15-11(16)17-12(2,3)4/h5-6H,1-4H3,(H,15,16)
InChIKeyDPWAOAVHSNYAIZ-UHFFFAOYSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
CID 172602283
tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
CID 69489430
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
N-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 115178606
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate (CID 130520747) is tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate is Cc1cc(NC(=O)OC(C)(C)C)c(Cl)cc1F.
What is the InChIKey of tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate?
The InChIKey is DPWAOAVHSNYAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7-5-10(8(13)6-9(7)14)15-11(16)17-12(2,3)4/h5-6H,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate?
tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate has a molecular weight of 259.71 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-4-fluoro-5-methylphenyl)carbamate is sourced from PubChem (CID 130520747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).