tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate

C12H13Cl2F2NO3 — CID 65142779

IUPACtert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H13Cl2F2NO3/c1-12(2,3)20-11(18)17-6-4-7(13)9(8(14)5-6)19-10(15)16/h4-5,10H,1-3H3,(H,17,18)
InChIKeyVVDJRXJQIUNAKI-UHFFFAOYSA-N
MW328.14 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate

tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate (PubChem CID 65142779) has the molecular formula C12H13Cl2F2NO3 and a molecular weight of 328.14 g/mol. Its IUPAC name is tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
PubChem CID65142779
Molecular FormulaC12H13Cl2F2NO3
Molecular Weight328.14 g/mol
Exact Mass327.02
IUPAC Nametert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C12H13Cl2F2NO3/c1-12(2,3)20-11(18)17-6-4-7(13)9(8(14)5-6)19-10(15)16/h4-5,10H,1-3H3,(H,17,18)
InChIKeyVVDJRXJQIUNAKI-UHFFFAOYSA-N
XLogP4.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-chloro-6-(difluoromethoxy)-4-pyridinyl]carbamate
CID 177331060
2-amino-N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887947
tert-butyl N-[2-(difluoromethoxy)-4-pyridinyl]carbamate
CID 175169131
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-[3-chloro-5-(chloromethyl)phenyl]carbamate
CID 117236621
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate
CID 160980163
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate
CID 177334338
tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate
CID 140703879
N-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285393
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate (CID 65142779) is tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c(OC(F)F)c(Cl)c1.
What is the InChIKey of tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate?
The InChIKey is VVDJRXJQIUNAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F2NO3/c1-12(2,3)20-11(18)17-6-4-7(13)9(8(14)5-6)19-10(15)16/h4-5,10H,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate?
tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate has a molecular weight of 328.14 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 65142779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).