tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate

C17H24FIN2O2 — CID 103731044

IUPACtert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1Nc1ccc(F)cc1I
InChIInChI=1S/C17H24FIN2O2/c1-17(2,3)23-16(22)20-10-11-5-4-6-14(11)21-15-8-7-12(18)9-13(15)19/h7-9,11,14,21H,4-6,10H2,1-3H3,(H,20,22)
InChIKeyMMDHQSZHQWWIBR-UHFFFAOYSA-N
MW434.29 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate

tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate (PubChem CID 103731044) has the molecular formula C17H24FIN2O2 and a molecular weight of 434.29 g/mol. Its IUPAC name is tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate
PubChem CID103731044
Molecular FormulaC17H24FIN2O2
Molecular Weight434.29 g/mol
Exact Mass434.09
IUPAC Nametert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1Nc1ccc(F)cc1I
InChIInChI=1S/C17H24FIN2O2/c1-17(2,3)23-16(22)20-10-11-5-4-6-14(11)21-15-8-7-12(18)9-13(15)19/h7-9,11,14,21H,4-6,10H2,1-3H3,(H,20,22)
InChIKeyMMDHQSZHQWWIBR-UHFFFAOYSA-N
XLogP4.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-(2,5-difluoroanilino)cyclopentyl]methyl]carbamate
CID 103695556
tert-butyl N-[[2-(2-bromo-4-fluoroanilino)cyclopentyl]methyl]carbamate
CID 103695639
tert-butyl N-[[2-(4-fluoro-2-methoxyanilino)cyclohexyl]methyl]carbamate
CID 113242207
tert-butyl N-[[2-(2-iodoanilino)cyclopentyl]methyl]carbamate
CID 103695647
tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate
CID 103695365
tert-butyl N-[[2-(2-fluoroanilino)cyclohexyl]methyl]carbamate
CID 103695367
tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate
CID 103695645
tert-butyl N-[[2-(2-chloroanilino)cyclopentyl]methyl]carbamate
CID 103695578
tert-butyl N-[[2-(3-fluoro-4-hydroxyanilino)cyclopentyl]methyl]carbamate
CID 103695824
tert-butyl N-[[2-[(4-chloro-3-pyridinyl)amino]cyclopentyl]methyl]carbamate
CID 103910163
tert-butyl N-[[2-(2,6-dibromoanilino)cyclopentyl]methyl]carbamate
CID 107597176
N-(2-tert-butylcyclohexyl)-4-fluoro-2-iodoaniline
CID 79769068

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate (CID 103731044) is tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC1Nc1ccc(F)cc1I.
What is the InChIKey of tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate?
The InChIKey is MMDHQSZHQWWIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FIN2O2/c1-17(2,3)23-16(22)20-10-11-5-4-6-14(11)21-15-8-7-12(18)9-13(15)19/h7-9,11,14,21H,4-6,10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate?
tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate has a molecular weight of 434.29 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(4-fluoro-2-iodoanilino)cyclopentyl]methyl]carbamate is sourced from PubChem (CID 103731044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).