2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate

C32H36ClF2N3O2 — CID 172604168

IUPAC2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC1.N#Cc1ccc(F)c(F)c1-c1cc(C(CN)c2ccccc2)ccc1Cl
InChIInChI=1S/C21H15ClF2N2.C11H21NO2/c22-18-8-6-14(17(12-26)13-4-2-1-3-5-13)10-16(18)20-15(11-25)7-9-19(23)21(20)24;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h1-10,17H,12,26H2;9H,4-8H2,1-3H3,(H,12,13)
InChIKeyNNAMRGLHQVFTNK-UHFFFAOYSA-N
MW568.11 g/mol
LogP8.09
Rot. Bonds5

About 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate

2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate (PubChem CID 172604168) has the molecular formula C32H36ClF2N3O2 and a molecular weight of 568.11 g/mol. Its IUPAC name is 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate
PubChem CID172604168
Molecular FormulaC32H36ClF2N3O2
Molecular Weight568.11 g/mol
Exact Mass567.25
IUPAC Name2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC1.N#Cc1ccc(F)c(F)c1-c1cc(C(CN)c2ccccc2)ccc1Cl
InChIInChI=1S/C21H15ClF2N2.C11H21NO2/c22-18-8-6-14(17(12-26)13-4-2-1-3-5-13)10-16(18)20-15(11-25)7-9-19(23)21(20)24;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h1-10,17H,12,26H2;9H,4-8H2,1-3H3,(H,12,13)
InChIKeyNNAMRGLHQVFTNK-UHFFFAOYSA-N
XLogP8.09
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.11
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate?
The IUPAC name of 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate (CID 172604168) is 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate.
What is the SMILES notation for 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate?
The canonical SMILES for 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate is CC(C)(C)OC(=O)NC1CCCCC1.N#Cc1ccc(F)c(F)c1-c1cc(C(CN)c2ccccc2)ccc1Cl.
What is the InChIKey of 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate?
The InChIKey is NNAMRGLHQVFTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2.C11H21NO2/c22-18-8-6-14(17(12-26)13-4-2-1-3-5-13)10-16(18)20-15(11-25)7-9-19(23)21(20)24;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h1-10,17H,12,26H2;9H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate?
2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate has a molecular weight of 568.11 g/mol, XLogP of 8.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate is sourced from PubChem (CID 172604168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).