tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate

C18H27FN2O2 — CID 103695365

IUPACtert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1Nc1ccc(F)cc1
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)20-12-13-6-4-5-7-16(13)21-15-10-8-14(19)9-11-15/h8-11,13,16,21H,4-7,12H2,1-3H3,(H,20,22)
InChIKeyORITVAVUNUPGIE-UHFFFAOYSA-N
MW322.42 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate

tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate (PubChem CID 103695365) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate
PubChem CID103695365
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1Nc1ccc(F)cc1
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)20-12-13-6-4-5-7-16(13)21-15-10-8-14(19)9-11-15/h8-11,13,16,21H,4-7,12H2,1-3H3,(H,20,22)
InChIKeyORITVAVUNUPGIE-UHFFFAOYSA-N
XLogP4.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate (CID 103695365) is tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCC1Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate?
The InChIKey is ORITVAVUNUPGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)20-12-13-6-4-5-7-16(13)21-15-10-8-14(19)9-11-15/h8-11,13,16,21H,4-7,12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate?
tert-butyl N-[[2-(4-fluoroanilino)cyclohexyl]methyl]carbamate has a molecular weight of 322.42 g/mol, XLogP of 4.32, 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-fluoroanilino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 103695365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).