(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol

C14H28F2N2O — CID 18655656

IUPAC(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
SMILESCC(C)[C@H](N)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H28F2N2O/c1-9(2)12(18)14(15,16)13(19)11(17)8-10-6-4-3-5-7-10/h9-13,19H,3-8,17-18H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyMIEJXDMTZCTOME-RWMBFGLXSA-N
MW278.39 g/mol
LogP2.26
Rot. Bonds6

About (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol

(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol (PubChem CID 18655656) has the molecular formula C14H28F2N2O and a molecular weight of 278.39 g/mol. Its IUPAC name is (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol.

Molecular Properties

Compound Name(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
PubChem CID18655656
Molecular FormulaC14H28F2N2O
Molecular Weight278.39 g/mol
Exact Mass278.22
IUPAC Name(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
SMILESCC(C)[C@H](N)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H28F2N2O/c1-9(2)12(18)14(15,16)13(19)11(17)8-10-6-4-3-5-7-10/h9-13,19H,3-8,17-18H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyMIEJXDMTZCTOME-RWMBFGLXSA-N
XLogP2.26
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol with MolForge

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Related Compounds

(2R,3S)-3-amino-4-cyclohexyl-1,1,1-trifluorobutan-2-ol
CID 2315335
(2R)-1-cyclohexyl-3-methylbutan-2-amine
CID 118964474
(3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-1-propan-2-ylsulfanylpentan-3-ol
CID 57283708
2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol
CID 22154938
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate
CID 22849150
(2S,3S,5R)-2-amino-1-cyclohexyl-6-methylheptane-3,5-diol
CID 10681709
ethyl (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxypentanoate;hydrochloride
CID 70060480
(2S,4R)-2,4-diamino-1,5-dicyclohexylpentan-3-ol
CID 10636664
1-cyclohexyl-3,3-difluorobutan-2-ol
CID 131122835
1-cyclopentyl-3,3-difluorobutan-2-amine
CID 84656075
(2R,3S,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
CID 102069608
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;hydrochloride
CID 18643834

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol?
The IUPAC name of (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol (CID 18655656) is (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol.
What is the SMILES notation for (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol?
The canonical SMILES for (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol is CC(C)[C@H](N)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol?
The InChIKey is MIEJXDMTZCTOME-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H28F2N2O/c1-9(2)12(18)14(15,16)13(19)11(17)8-10-6-4-3-5-7-10/h9-13,19H,3-8,17-18H2,1-2H3/t11-,12-,13+/m0/s1.
What are the key properties of (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol?
(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol has a molecular weight of 278.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol is sourced from PubChem (CID 18655656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).