tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate

C24H29BrCl2F2N2O5 — CID 160980163

IUPACtert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(F)c(CBr)c1.CC(C)(C)OC(=O)Nc1cc(Cl)c(F)c(CO)c1
InChIInChI=1S/C12H14BrClFNO2.C12H15ClFNO3/c1-12(2,3)18-11(17)16-8-4-7(6-13)10(15)9(14)5-8;1-12(2,3)18-11(17)15-8-4-7(6-16)10(14)9(13)5-8/h4-5H,6H2,1-3H3,(H,16,17);4-5,16H,6H2,1-3H3,(H,15,17)
InChIKeySZKGISZJDDJORA-UHFFFAOYSA-N
MW614.31 g/mol
LogP8.04
Rot. Bonds4

About tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate

tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate (PubChem CID 160980163) has the molecular formula C24H29BrCl2F2N2O5 and a molecular weight of 614.31 g/mol. Its IUPAC name is tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate
PubChem CID160980163
Molecular FormulaC24H29BrCl2F2N2O5
Molecular Weight614.31 g/mol
Exact Mass612.06
IUPAC Nametert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(F)c(CBr)c1.CC(C)(C)OC(=O)Nc1cc(Cl)c(F)c(CO)c1
InChIInChI=1S/C12H14BrClFNO2.C12H15ClFNO3/c1-12(2,3)18-11(17)16-8-4-7(6-13)10(15)9(14)5-8;1-12(2,3)18-11(17)15-8-4-7(6-16)10(14)9(13)5-8/h4-5H,6H2,1-3H3,(H,16,17);4-5,16H,6H2,1-3H3,(H,15,17)
InChIKeySZKGISZJDDJORA-UHFFFAOYSA-N
XLogP8.04
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.31
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 167716463
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CID 58614987
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
CID 65142779
tert-butyl N-[1-(3-chloro-4-fluoro-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 91297307
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
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-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 117236612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate (CID 160980163) is tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)c(F)c(CBr)c1.CC(C)(C)OC(=O)Nc1cc(Cl)c(F)c(CO)c1.
What is the InChIKey of tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate?
The InChIKey is SZKGISZJDDJORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO2.C12H15ClFNO3/c1-12(2,3)18-11(17)16-8-4-7(6-13)10(15)9(14)5-8;1-12(2,3)18-11(17)15-8-4-7(6-16)10(14)9(13)5-8/h4-5H,6H2,1-3H3,(H,16,17);4-5,16H,6H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate?
tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate has a molecular weight of 614.31 g/mol, XLogP of 8.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(bromomethyl)-5-chloro-4-fluorophenyl]carbamate;tert-butyl N-[3-chloro-4-fluoro-5-(hydroxymethyl)phenyl]carbamate is sourced from PubChem (CID 160980163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).