(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one

C15H27F2NO — CID 171576046

IUPAC(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one
SMILESCC(C)N[C@@H](CC1CCC(F)(F)CC1)C(=O)C(C)C
InChIInChI=1S/C15H27F2NO/c1-10(2)14(19)13(18-11(3)4)9-12-5-7-15(16,17)8-6-12/h10-13,18H,5-9H2,1-4H3/t13-/m0/s1
InChIKeyMWOUXTCINQFYIY-ZDUSSCGKSA-N
MW275.38 g/mol
LogP3.79
Rot. Bonds6

About (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one

(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one (PubChem CID 171576046) has the molecular formula C15H27F2NO and a molecular weight of 275.38 g/mol. Its IUPAC name is (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one
PubChem CID171576046
Molecular FormulaC15H27F2NO
Molecular Weight275.38 g/mol
Exact Mass275.21
IUPAC Name(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one
SMILESCC(C)N[C@@H](CC1CCC(F)(F)CC1)C(=O)C(C)C
InChIInChI=1S/C15H27F2NO/c1-10(2)14(19)13(18-11(3)4)9-12-5-7-15(16,17)8-6-12/h10-13,18H,5-9H2,1-4H3/t13-/m0/s1
InChIKeyMWOUXTCINQFYIY-ZDUSSCGKSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
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-ylamino)pentan-3-one?
The IUPAC name of (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one (CID 171576046) is (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one is CC(C)N[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-ylamino)pentan-3-one?
The InChIKey is MWOUXTCINQFYIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27F2NO/c1-10(2)14(19)13(18-11(3)4)9-12-5-7-15(16,17)8-6-12/h10-13,18H,5-9H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one?
(2S)-1-(4,4-difluorocyclohexyl)-4-methyl-2-(propan-2-ylamino)pentan-3-one has a molecular weight of 275.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 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-ylamino)pentan-3-one is sourced from PubChem (CID 171576046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).