2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol

C14H27F2NOS — CID 19736422

IUPAC2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol
SMILESCC(C)C(S)C(F)(F)C(O)C(N)CC1CCCCC1
InChIInChI=1S/C14H27F2NOS/c1-9(2)13(19)14(15,16)12(18)11(17)8-10-6-4-3-5-7-10/h9-13,18-19H,3-8,17H2,1-2H3
InChIKeyOJOQJHFODWMXAM-UHFFFAOYSA-N
MW295.44 g/mol
LogP3.23
Rot. Bonds6

About 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol

2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol (PubChem CID 19736422) has the molecular formula C14H27F2NOS and a molecular weight of 295.44 g/mol. Its IUPAC name is 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol.

Molecular Properties

Compound Name2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol
PubChem CID19736422
Molecular FormulaC14H27F2NOS
Molecular Weight295.44 g/mol
Exact Mass295.18
IUPAC Name2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol
SMILESCC(C)C(S)C(F)(F)C(O)C(N)CC1CCCCC1
InChIInChI=1S/C14H27F2NOS/c1-9(2)13(19)14(15,16)12(18)11(17)8-10-6-4-3-5-7-10/h9-13,18-19H,3-8,17H2,1-2H3
InChIKeyOJOQJHFODWMXAM-UHFFFAOYSA-N
XLogP3.23
TPSA46.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol with MolForge

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Related Compounds

3-Amino-4-cyclohexyl-1,1,1-trifluorobutan-2-ol
CID 4337613
2(S)-Amino-1-cyclohexyl-4,4-difluoro-3(R),5(R)-dihydroxy-6-methylheptane
CID 14629908
(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
CID 18655656
2,5-Diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
CID 18939543
1,4-Diamino-5-cyclohexyl-2,2-difluoropentan-3-ol
CID 20027209
(2S,3R,5S)-2-amino-1-cyclohexyl-4,4-difluoro-6-methylheptane-3,5-diol
CID 53976085
(2S,4R,5S)-5-amino-6-cyclohexyl-3,3-difluorohexane-2,4-diol
CID 54487018
(3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol
CID 57277584
(3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-1-propan-2-ylsulfanylpentan-3-ol
CID 57283708
(2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol
CID 57295116
3-Amino-3-cyclohexyl-1,1,1-trifluoropropan-2-ol
CID 69526783
3-Amino-1,1,1-trifluoro-3-(4-methylcyclohexyl)propan-2-ol
CID 69826100

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol?
The IUPAC name of 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol (CID 19736422) is 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol.
What is the SMILES notation for 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol?
The canonical SMILES for 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol is CC(C)C(S)C(F)(F)C(O)C(N)CC1CCCCC1.
What is the InChIKey of 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol?
The InChIKey is OJOQJHFODWMXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2NOS/c1-9(2)13(19)14(15,16)12(18)11(17)8-10-6-4-3-5-7-10/h9-13,18-19H,3-8,17H2,1-2H3.
What are the key properties of 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol?
2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol has a molecular weight of 295.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyclohexyl-4,4-difluoro-6-methyl-5-sulfanylheptan-3-ol is sourced from PubChem (CID 19736422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).