tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate

C16H21F3N2O3 — CID 69486686

IUPACtert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCC2CC2)c(C(F)(F)F)cc1N
InChIInChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-12-7-13(23-8-9-4-5-9)10(6-11(12)20)16(17,18)19/h6-7,9H,4-5,8,20H2,1-3H3,(H,21,22)
InChIKeyAPVFXEAPERLLPQ-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 69486686) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate
PubChem CID69486686
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Nametert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(OCC2CC2)c(C(F)(F)F)cc1N
InChIInChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-12-7-13(23-8-9-4-5-9)10(6-11(12)20)16(17,18)19/h6-7,9H,4-5,8,20H2,1-3H3,(H,21,22)
InChIKeyAPVFXEAPERLLPQ-UHFFFAOYSA-N
XLogP4.42
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-(oxybis(2-amino-5-(trifluoromethyl)-4,1-phenylene))diacetamide
CID 171392865
N-[2-amino-4-methyl-5-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 14011573
tert-butyl N-[2-amino-4-[2-(4-fluorophenyl)ethynyl]-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 17906558
N-[2-amino-4-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 17959351
[2-Amino-4-(2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid
CID 18613492
[5-Ethoxy-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317367
[2-Nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317371
[2-Nitro-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317441
[2-Amino-5-methoxy-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317499
[2-Amino-5-ethoxy-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317610
[5-(Cyclopropylmethoxy)-2-nitro-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317727
[2-Amino-5-propoxy-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate (CID 69486686) is tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(OCC2CC2)c(C(F)(F)F)cc1N.
What is the InChIKey of tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is APVFXEAPERLLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-12-7-13(23-8-9-4-5-9)10(6-11(12)20)16(17,18)19/h6-7,9H,4-5,8,20H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 346.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69486686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).