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

C17H23F3INO3 — CID 169493318

IUPACtert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1ccc(OCC(F)(F)F)c(I)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23F3INO3/c1-5-8-22(15(23)25-16(2,3)4)10-12-6-7-14(13(21)9-12)24-11-17(18,19)20/h6-7,9H,5,8,10-11H2,1-4H3
InChIKeyPTDSBLQWYKNOIN-UHFFFAOYSA-N
MW473.27 g/mol
LogP5.38
Rot. Bonds6

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

tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate (PubChem CID 169493318) has the molecular formula C17H23F3INO3 and a molecular weight of 473.27 g/mol. Its IUPAC name is tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate
PubChem CID169493318
Molecular FormulaC17H23F3INO3
Molecular Weight473.27 g/mol
Exact Mass473.07
IUPAC Nametert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1ccc(OCC(F)(F)F)c(I)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23F3INO3/c1-5-8-22(15(23)25-16(2,3)4)10-12-6-7-14(13(21)9-12)24-11-17(18,19)20/h6-7,9H,5,8,10-11H2,1-4H3
InChIKeyPTDSBLQWYKNOIN-UHFFFAOYSA-N
XLogP5.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.27
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-(cyclopropylmethyl)-N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 169493320
tert-butyl N-ethyl-N-[(3-iodo-4-methoxyphenyl)methyl]carbamate
CID 169493297
tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate
CID 86005684
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
CID 66941409
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
4-ethyl-1-iodo-2-(2,2,2-trifluoroethoxy)benzene
CID 143778642
tert-butyl N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(2-hydroxyethyl)carbamate
CID 177260558
methyl 4-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxobutanoate
CID 58207693

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate (CID 169493318) is tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate is CCCN(Cc1ccc(OCC(F)(F)F)c(I)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate?
The InChIKey is PTDSBLQWYKNOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3INO3/c1-5-8-22(15(23)25-16(2,3)4)10-12-6-7-14(13(21)9-12)24-11-17(18,19)20/h6-7,9H,5,8,10-11H2,1-4H3.
What are the key properties of tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate?
tert-butyl N-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate has a molecular weight of 473.27 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-[[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-propylcarbamate is sourced from PubChem (CID 169493318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).