(2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one

C12H16F7NO — CID 150103018

IUPAC(2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one
SMILESN[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)8(20)6-7-4-2-1-3-5-7/h7-8H,1-6,20H2/t8-/m0/s1
InChIKeyDVQQGKGGVZEMIB-QMMMGPOBSA-N
MW323.25 g/mol
LogP3.69
Rot. Bonds5

About (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one

(2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one (PubChem CID 150103018) has the molecular formula C12H16F7NO and a molecular weight of 323.25 g/mol. Its IUPAC name is (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one.

Molecular Properties

Compound Name(2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one
PubChem CID150103018
Molecular FormulaC12H16F7NO
Molecular Weight323.25 g/mol
Exact Mass323.11
IUPAC Name(2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one
SMILESN[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)8(20)6-7-4-2-1-3-5-7/h7-8H,1-6,20H2/t8-/m0/s1
InChIKeyDVQQGKGGVZEMIB-QMMMGPOBSA-N
XLogP3.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one with MolForge

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Related Compounds

2-Amino-1-(4,4-difluorocyclohexyl)ethan-1-one hydrochloride
CID 121553690
3-Amino-4,4-difluoro-2-methyltridecan-5-one
CID 11615909
2-Amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-one
CID 19351555
2-Amino-1-cyclohexyl-4,4-difluoro-6-methylheptane-3,5-dione
CID 21660229
(2S)-2-amino-1-cyclohexyl-4,4-difluoro-6-methylheptane-3,5-dione
CID 53828519
2-Amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one
CID 56973811
(4S)-4-amino-1-azido-5-cyclohexyl-2,2-difluoropentan-3-one
CID 56988466
(2S)-2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-1-sulfanylheptan-3-one
CID 57500982
(1S)-1-(4,4-difluorocyclohexyl)-1-(methylamino)propan-2-one
CID 59115403
(1S)-1-amino-1-(4,4-difluorocyclohexyl)propan-2-one
CID 59115482
(2S)-2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-one
CID 88080411
6-Amino-1,1,1-trifluoro-3-methylnonan-2-one
CID 88586887

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one?
The IUPAC name of (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one (CID 150103018) is (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one.
What is the SMILES notation for (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one?
The canonical SMILES for (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one is N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one?
The InChIKey is DVQQGKGGVZEMIB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F7NO/c13-10(14,11(15,16)12(17,18)19)9(21)8(20)6-7-4-2-1-3-5-7/h7-8H,1-6,20H2/t8-/m0/s1.
What are the key properties of (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one?
(2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one has a molecular weight of 323.25 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-cyclohexyl-4,4,5,5,6,6,6-heptafluorohexan-3-one is sourced from PubChem (CID 150103018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).