(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one

C18H33F2NO — CID 171576079

IUPAC(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one
SMILESCCCN(C(C)C)[C@@H](CC1CCC(F)(F)CC1)C(=O)C(C)C
InChIInChI=1S/C18H33F2NO/c1-6-11-21(14(4)5)16(17(22)13(2)3)12-15-7-9-18(19,20)10-8-15/h13-16H,6-12H2,1-5H3/t16-/m0/s1
InChIKeyRMZYFHQQCQQAIJ-INIZCTEOSA-N
MW317.46 g/mol
LogP4.92
Rot. Bonds8

About (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one

(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one (PubChem CID 171576079) has the molecular formula C18H33F2NO and a molecular weight of 317.46 g/mol. Its IUPAC name is (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one.

Molecular Properties

Compound Name(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one
PubChem CID171576079
Molecular FormulaC18H33F2NO
Molecular Weight317.46 g/mol
Exact Mass317.25
IUPAC Name(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one
SMILESCCCN(C(C)C)[C@@H](CC1CCC(F)(F)CC1)C(=O)C(C)C
InChIInChI=1S/C18H33F2NO/c1-6-11-21(14(4)5)16(17(22)13(2)3)12-15-7-9-18(19,20)10-8-15/h13-16H,6-12H2,1-5H3/t16-/m0/s1
InChIKeyRMZYFHQQCQQAIJ-INIZCTEOSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one?
The IUPAC name of (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one (CID 171576079) is (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one.
What is the SMILES notation for (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one?
The canonical SMILES for (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one is CCCN(C(C)C)[C@@H](CC1CCC(F)(F)CC1)C(=O)C(C)C.
What is the InChIKey of (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one?
The InChIKey is RMZYFHQQCQQAIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H33F2NO/c1-6-11-21(14(4)5)16(17(22)13(2)3)12-15-7-9-18(19,20)10-8-15/h13-16H,6-12H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one?
(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one has a molecular weight of 317.46 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-[propan-2-yl(propyl)amino]pentan-3-one is sourced from PubChem (CID 171576079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).