(2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol

C18H35F2NO — CID 57295116

IUPAC(2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol
SMILESCCC[C@H](CC(C)C)C(F)(F)[C@@H](O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C18H35F2NO/c1-4-8-15(11-13(2)3)18(19,20)17(22)16(21)12-14-9-6-5-7-10-14/h13-17,22H,4-12,21H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyTXOAHZXUJNLVDD-ZACQAIPSSA-N
MW319.48 g/mol
LogP4.74
Rot. Bonds9

About (2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol

(2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol (PubChem CID 57295116) has the molecular formula C18H35F2NO and a molecular weight of 319.48 g/mol. Its IUPAC name is (2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol
PubChem CID57295116
Molecular FormulaC18H35F2NO
Molecular Weight319.48 g/mol
Exact Mass319.27
IUPAC Name(2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol
SMILESCCC[C@H](CC(C)C)C(F)(F)[C@@H](O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C18H35F2NO/c1-4-8-15(11-13(2)3)18(19,20)17(22)16(21)12-14-9-6-5-7-10-14/h13-17,22H,4-12,21H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyTXOAHZXUJNLVDD-ZACQAIPSSA-N
XLogP4.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol?
The IUPAC name of (2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol (CID 57295116) is (2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol is CCC[C@H](CC(C)C)C(F)(F)[C@@H](O)[C@H](N)CC1CCCCC1.
What is the InChIKey of (2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol?
The InChIKey is TXOAHZXUJNLVDD-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H35F2NO/c1-4-8-15(11-13(2)3)18(19,20)17(22)16(21)12-14-9-6-5-7-10-14/h13-17,22H,4-12,21H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of (2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol?
(2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol has a molecular weight of 319.48 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-amino-1-cyclohexyl-4,4-difluoro-7-methyl-5-propyloctan-3-ol is sourced from PubChem (CID 57295116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).