tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate

C18H23F3INO3 — CID 169493320

IUPACtert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(OCC(F)(F)F)c(I)c1)CC1CC1
InChIInChI=1S/C18H23F3INO3/c1-17(2,3)26-16(24)23(9-12-4-5-12)10-13-6-7-15(14(22)8-13)25-11-18(19,20)21/h6-8,12H,4-5,9-11H2,1-3H3
InChIKeyFOMUKFHGYAJJHL-UHFFFAOYSA-N
MW485.28 g/mol
LogP5.38
Rot. Bonds6

About tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate

tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate (PubChem CID 169493320) has the molecular formula C18H23F3INO3 and a molecular weight of 485.28 g/mol. Its IUPAC name is tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
PubChem CID169493320
Molecular FormulaC18H23F3INO3
Molecular Weight485.28 g/mol
Exact Mass485.07
IUPAC Nametert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(OCC(F)(F)F)c(I)c1)CC1CC1
InChIInChI=1S/C18H23F3INO3/c1-17(2,3)26-16(24)23(9-12-4-5-12)10-13-6-7-15(14(22)8-13)25-11-18(19,20)21/h6-8,12H,4-5,9-11H2,1-3H3
InChIKeyFOMUKFHGYAJJHL-UHFFFAOYSA-N
XLogP5.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.28
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate
CID 169493318
tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate
CID 169493297
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(cyclopropylmethyl)carbamate
CID 146676934
tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate
CID 163382772
tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate
CID 86005684
tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162623449
tert-butyl N-[[4-(3,3-dimethylbutyl)phenyl]methyl]-N-(pyrazolidin-4-ylmethyl)carbamate
CID 159281394
tert-butyl N-[(4-bromonaphthalen-1-yl)methyl]-N-(cyclopropylmethyl)carbamate
CID 171127333
methyl 4-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-cyclopropylpyridine-2-carboxylate
CID 172589241
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-[[2-(chloromethyl)imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 155167927
tert-butyl N-(cyclopropylmethyl)-N-[4-(hydroxymethyl)phenyl]carbamate
CID 153425981

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate (CID 169493320) is tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(OCC(F)(F)F)c(I)c1)CC1CC1.
What is the InChIKey of tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate?
The InChIKey is FOMUKFHGYAJJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3INO3/c1-17(2,3)26-16(24)23(9-12-4-5-12)10-13-6-7-15(14(22)8-13)25-11-18(19,20)21/h6-8,12H,4-5,9-11H2,1-3H3.
What are the key properties of tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate?
tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate has a molecular weight of 485.28 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 169493320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).