3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile

C23H27F2N3 — CID 53322822

IUPAC3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C23H27F2N3/c1-28(15-17-4-2-3-16(11-17)14-26)21-8-5-18(6-9-21)23(27)13-19-12-20(24)7-10-22(19)25/h2-4,7,10-12,18,21,23H,5-6,8-9,13,15,27H2,1H3/t18?,21?,23-/m1/s1
InChIKeyHYRVBUOVRJKNRT-PSGUAHCZSA-N
MW383.49 g/mol
LogP4.40
Rot. Bonds6

About 3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile

3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile (PubChem CID 53322822) has the molecular formula C23H27F2N3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile
PubChem CID53322822
Molecular FormulaC23H27F2N3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C23H27F2N3/c1-28(15-17-4-2-3-16(11-17)14-26)21-8-5-18(6-9-21)23(27)13-19-12-20(24)7-10-22(19)25/h2-4,7,10-12,18,21,23H,5-6,8-9,13,15,27H2,1H3/t18?,21?,23-/m1/s1
InChIKeyHYRVBUOVRJKNRT-PSGUAHCZSA-N
XLogP4.40
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile (CID 53322822) is 3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile?
The InChIKey is HYRVBUOVRJKNRT-PSGUAHCZSA-N. The full InChI is InChI=1S/C23H27F2N3/c1-28(15-17-4-2-3-16(11-17)14-26)21-8-5-18(6-9-21)23(27)13-19-12-20(24)7-10-22(19)25/h2-4,7,10-12,18,21,23H,5-6,8-9,13,15,27H2,1H3/t18?,21?,23-/m1/s1.
What are the key properties of 3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile?
3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile has a molecular weight of 383.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 53322822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).