tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate

C18H24FN3O2 — CID 11984404

IUPACtert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C18H24FN3O2/c1-18(2,3)24-17(23)22-14-8-6-13(7-9-14)21-15-5-4-12(11-20)16(19)10-15/h4-5,10,13-14,21H,6-9H2,1-3H3,(H,22,23)
InChIKeyKIQVBKGVNHSHOK-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate

tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate (PubChem CID 11984404) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate
PubChem CID11984404
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Nametert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C18H24FN3O2/c1-18(2,3)24-17(23)22-14-8-6-13(7-9-14)21-15-5-4-12(11-20)16(19)10-15/h4-5,10,13-14,21H,6-9H2,1-3H3,(H,22,23)
InChIKeyKIQVBKGVNHSHOK-UHFFFAOYSA-N
XLogP3.95
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate (CID 11984404) is tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate?
The InChIKey is KIQVBKGVNHSHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-18(2,3)24-17(23)22-14-8-6-13(7-9-14)21-15-5-4-12(11-20)16(19)10-15/h4-5,10,13-14,21H,6-9H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate?
tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate has a molecular weight of 333.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-cyano-3-fluoroanilino)cyclohexyl]carbamate is sourced from PubChem (CID 11984404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).