tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate

C19H26BrF2NO2 — CID 165413654

IUPACtert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cccc(Br)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H26BrF2NO2/c1-18(2,3)25-17(24)23(16-7-10-19(21,22)11-8-16)12-9-14-5-4-6-15(20)13-14/h4-6,13,16H,7-12H2,1-3H3
InChIKeySGIQFJUQRUTJJO-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.81
Rot. Bonds4

About tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate

tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate (PubChem CID 165413654) has the molecular formula C19H26BrF2NO2 and a molecular weight of 418.32 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate
PubChem CID165413654
Molecular FormulaC19H26BrF2NO2
Molecular Weight418.32 g/mol
Exact Mass417.11
IUPAC Nametert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cccc(Br)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H26BrF2NO2/c1-18(2,3)25-17(24)23(16-7-10-19(21,22)11-8-16)12-9-14-5-4-6-15(20)13-14/h4-6,13,16H,7-12H2,1-3H3
InChIKeySGIQFJUQRUTJJO-UHFFFAOYSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-Butyl 4-(3-bromophenyl)piperidine-1-carboxylate
CID 40425223
Tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate
CID 156636338
Allyl-[1-(4-bromo-phenyl)-but-3-enyl]-carbamic acid tert-butyl ester
CID 59300355
tert-Butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate
CID 125424708
tert-butyl N-{1-[2-(3-bromophenyl)ethyl]piperidin-4-yl}carbamate
CID 136532049
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate
CID 102404977
Tert-butyl 4-[3-(4-bromophenyl)prop-2-ynoyl-(trifluoromethyl)amino]piperidine-1-carboxylate
CID 166441916
tert-butyl 4-[(Z)-2-(3-bromo-2-fluorophenyl)-1-fluoroethenyl]piperidine-1-carboxylate
CID 177852513
tert-butyl 2-[(Z)-2-(4-bromophenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852533
N-Boc-N-methyl-3-bromophenethylamine
CID 68478455
tert-Butyl (3s)-3-(4-bromophenyl)-piperidine-1-carboxylate
CID 86327206
Tert-butyl 4-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate
CID 49760244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate (CID 165413654) is tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate is CC(C)(C)OC(=O)N(CCc1cccc(Br)c1)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate?
The InChIKey is SGIQFJUQRUTJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF2NO2/c1-18(2,3)25-17(24)23(16-7-10-19(21,22)11-8-16)12-9-14-5-4-6-15(20)13-14/h4-6,13,16H,7-12H2,1-3H3.
What are the key properties of tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate?
tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate has a molecular weight of 418.32 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromophenyl)ethyl]-N-(4,4-difluorocyclohexyl)carbamate is sourced from PubChem (CID 165413654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).