tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene

C17H26F3NO2 — CID 143747626

IUPACtert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene
SMILESCCCCNC(=O)OC(C)(C)C.Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H19NO2.C8H7F3/c1-5-6-7-10-8(11)12-9(2,3)4;1-6-2-4-7(5-3-6)8(9,10)11/h5-7H2,1-4H3,(H,10,11);2-5H,1H3
InChIKeyRNFPFFHJVYHPIE-UHFFFAOYSA-N
MW333.39 g/mol
LogP5.33
Rot. Bonds3

About tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene

tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene (PubChem CID 143747626) has the molecular formula C17H26F3NO2 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Nametert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene
PubChem CID143747626
Molecular FormulaC17H26F3NO2
Molecular Weight333.39 g/mol
Exact Mass333.19
IUPAC Nametert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene
SMILESCCCCNC(=O)OC(C)(C)C.Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H19NO2.C8H7F3/c1-5-6-7-10-8(11)12-9(2,3)4;1-6-2-4-7(5-3-6)8(9,10)11/h5-7H2,1-4H3,(H,10,11);2-5H,1H3
InChIKeyRNFPFFHJVYHPIE-UHFFFAOYSA-N
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.39
LogP ≤ 55.33
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

tert-Butyl Benzylcarbamate
CID 4615331
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-(4-amino-1-phenylbutan-2-yl)carbamate
CID 14925139
tert-butyl N-((4-(2-aminoethyl)phenyl)methyl)carbamate
CID 23301824
Tert-butyl 4-(aminomethyl)phenethylcarbamate
CID 43248806
tert-butyl N-{2-[4-(bromomethyl)phenyl]ethyl}carbamate
CID 59239819
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate
CID 2795748

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene (CID 143747626) is tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene is CCCCNC(=O)OC(C)(C)C.Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is RNFPFFHJVYHPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.C8H7F3/c1-5-6-7-10-8(11)12-9(2,3)4;1-6-2-4-7(5-3-6)8(9,10)11/h5-7H2,1-4H3,(H,10,11);2-5H,1H3.
What are the key properties of tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene?
tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 333.39 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butylcarbamate;1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 143747626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).