(3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol

C11H22F2N2O — CID 57277584

IUPAC(3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol
SMILESNCC(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C11H22F2N2O/c12-11(13,7-14)10(16)9(15)6-8-4-2-1-3-5-8/h8-10,16H,1-7,14-15H2/t9-,10+/m0/s1
InChIKeyITLGTXBPTWKAPS-VHSXEESVSA-N
MW236.31 g/mol
LogP1.24
Rot. Bonds5

About (3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol

(3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol (PubChem CID 57277584) has the molecular formula C11H22F2N2O and a molecular weight of 236.31 g/mol. Its IUPAC name is (3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol.

Molecular Properties

Compound Name(3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol
PubChem CID57277584
Molecular FormulaC11H22F2N2O
Molecular Weight236.31 g/mol
Exact Mass236.17
IUPAC Name(3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol
SMILESNCC(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C11H22F2N2O/c12-11(13,7-14)10(16)9(15)6-8-4-2-1-3-5-8/h8-10,16H,1-7,14-15H2/t9-,10+/m0/s1
InChIKeyITLGTXBPTWKAPS-VHSXEESVSA-N
XLogP1.24
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol?
The IUPAC name of (3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol (CID 57277584) is (3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol.
What is the SMILES notation for (3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol?
The canonical SMILES for (3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol is NCC(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol?
The InChIKey is ITLGTXBPTWKAPS-VHSXEESVSA-N. The full InChI is InChI=1S/C11H22F2N2O/c12-11(13,7-14)10(16)9(15)6-8-4-2-1-3-5-8/h8-10,16H,1-7,14-15H2/t9-,10+/m0/s1.
What are the key properties of (3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol?
(3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol has a molecular weight of 236.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1,4-diamino-5-cyclohexyl-2,2-difluoropentan-3-ol is sourced from PubChem (CID 57277584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).