tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate

C15H18BrF2NO2 — CID 58216614

IUPACtert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Br)cc2)CC(F)(F)C1
InChIInChI=1S/C15H18BrF2NO2/c1-13(2,3)21-12(20)19-14(8-15(17,18)9-14)10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyPCYYRTYGXFUOLJ-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate

tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate (PubChem CID 58216614) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate
PubChem CID58216614
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Nametert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Br)cc2)CC(F)(F)C1
InChIInChI=1S/C15H18BrF2NO2/c1-13(2,3)21-12(20)19-14(8-15(17,18)9-14)10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyPCYYRTYGXFUOLJ-UHFFFAOYSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-(1-(4-bromophenyl)ethyl)carbamate
CID 11983730
tert-Butyl (1-(4-bromophenyl)cyclobutyl)carbamate
CID 52988051
(R)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
CID 52987808
(S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
CID 56973617
tert-butyl N-[(1s,3s)-1-(4-bromophenyl)-3-hydroxycyclobutyl]carbamate
CID 58229876
tert-butyl N-[(1S)-3-bromo-1-(4-bromophenyl)propyl]carbamate
CID 86314467
tert-butyl N-[(1S)-1-(4-bromophenyl)-1-cyano-2,2,2-trifluoroethyl]carbamate
CID 168351620
tert-Butyl N-[1-(3-bromophenyl)cyclobutyl]carbamate
CID 52988050
tert-Butyl (1-phenylcyclobutyl)carbamate
CID 113091487
tert-butyl N-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]carbamate
CID 16102911
tert-Butyl 2-(4-bromo-2-fluorophenyl)-propan-2-ylcarbamate
CID 18183234
tert-Butyl 2-(3-fluorophenyl)propan-2-ylcarbamate
CID 53256492

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate (CID 58216614) is tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Br)cc2)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate?
The InChIKey is PCYYRTYGXFUOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-13(2,3)21-12(20)19-14(8-15(17,18)9-14)10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate?
tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate has a molecular weight of 362.21 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)-3,3-difluorocyclobutyl]carbamate is sourced from PubChem (CID 58216614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).