tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate

C20H30F3NO2 — CID 171661730

IUPACtert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H30F3NO2/c1-5-6-7-8-9-16(14-24-18(25)26-19(2,3)4)15-10-12-17(13-11-15)20(21,22)23/h10-13,16H,5-9,14H2,1-4H3,(H,24,25)
InChIKeyVMEAFALBVKTZAR-UHFFFAOYSA-N
MW373.46 g/mol
LogP6.28
Rot. Bonds8

About tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate

tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate (PubChem CID 171661730) has the molecular formula C20H30F3NO2 and a molecular weight of 373.46 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate
PubChem CID171661730
Molecular FormulaC20H30F3NO2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Nametert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate
SMILESCCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H30F3NO2/c1-5-6-7-8-9-16(14-24-18(25)26-19(2,3)4)15-10-12-17(13-11-15)20(21,22)23/h10-13,16H,5-9,14H2,1-4H3,(H,24,25)
InChIKeyVMEAFALBVKTZAR-UHFFFAOYSA-N
XLogP6.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
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tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
Carbamic acid, N-(alpha-methyl-m-trifluoromethylphenethyl)-, ethyl ester
CID 34054
Carbamic acid, phenethyl-, isopropyl ester
CID 46078
tert-butyl N-(2-(4-iodophenyl)ethyl)carbamate
CID 58506895
tert-Butyl 4-(aminomethyl)-4-[4-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276747
tert-butyl N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]carbamate
CID 69154864
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
Tert-butyl 3-(4-(trifluoromethyl)phenyl)azetidine-1-carboxylate
CID 146649231
tert-butyl N-(4-amino-1-phenylbutan-2-yl)carbamate
CID 14925139

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate (CID 171661730) is tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate is CCCCCCC(CNC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate?
The InChIKey is VMEAFALBVKTZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3NO2/c1-5-6-7-8-9-16(14-24-18(25)26-19(2,3)4)15-10-12-17(13-11-15)20(21,22)23/h10-13,16H,5-9,14H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate?
tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate has a molecular weight of 373.46 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(trifluoromethyl)phenyl]octyl]carbamate is sourced from PubChem (CID 171661730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).