tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate

C17H22F3NO2 — CID 146165267

IUPACtert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate
SMILESC=CC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO2/c1-5-7-14(21-15(22)23-16(2,3)4)11-12-8-6-9-13(10-12)17(18,19)20/h5-6,8-10,14H,1,7,11H2,2-4H3,(H,21,22)/t14-/m1/s1
InChIKeyFFMHUDFGFPOFIX-CQSZACIVSA-N
MW329.36 g/mol
LogP4.72
Rot. Bonds5

About tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate

tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate (PubChem CID 146165267) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate
PubChem CID146165267
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Nametert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate
SMILESC=CC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO2/c1-5-7-14(21-15(22)23-16(2,3)4)11-12-8-6-9-13(10-12)17(18,19)20/h5-6,8-10,14H,1,7,11H2,2-4H3,(H,21,22)/t14-/m1/s1
InChIKeyFFMHUDFGFPOFIX-CQSZACIVSA-N
XLogP4.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
Acetamide, N-(alpha-methyl-m-trifluoromethylphenethyl)-
CID 38514
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
CID 53319561
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
CID 53320856
tert-butyl N-[12-[[1-(2-phenylethyl)piperidin-4-yl]amino]dodecyl]carbamate
CID 53324837
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
CID 53326110
Carbamic acid, N-(alpha-methyl-m-trifluoromethylphenethyl)-, ethyl ester
CID 34054
Carbamic acid, phenethyl-, isopropyl ester
CID 46078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate (CID 146165267) is tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate is C=CC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate?
The InChIKey is FFMHUDFGFPOFIX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-5-7-14(21-15(22)23-16(2,3)4)11-12-8-6-9-13(10-12)17(18,19)20/h5-6,8-10,14H,1,7,11H2,2-4H3,(H,21,22)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate?
tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate has a molecular weight of 329.36 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[3-(trifluoromethyl)phenyl]pent-4-en-2-yl]carbamate is sourced from PubChem (CID 146165267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).