(3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide

C8H13F2NO6 — CID 175737189

IUPAC(3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide
SMILESO=C(C[C@@H](O)[C@@H](O)[C@H](O)CO)NC(=O)C(F)F
InChIInChI=1S/C8H13F2NO6/c9-7(10)8(17)11-5(15)1-3(13)6(16)4(14)2-12/h3-4,6-7,12-14,16H,1-2H2,(H,11,15,17)/t3-,4-,6-/m1/s1
InChIKeySXNQJMNPFHJMPI-ZMIZWQJLSA-N
MW257.19 g/mol
LogP-2.64
Rot. Bonds6

About (3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide

(3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide (PubChem CID 175737189) has the molecular formula C8H13F2NO6 and a molecular weight of 257.19 g/mol. Its IUPAC name is (3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide
PubChem CID175737189
Molecular FormulaC8H13F2NO6
Molecular Weight257.19 g/mol
Exact Mass257.07
IUPAC Name(3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide
SMILESO=C(C[C@@H](O)[C@@H](O)[C@H](O)CO)NC(=O)C(F)F
InChIInChI=1S/C8H13F2NO6/c9-7(10)8(17)11-5(15)1-3(13)6(16)4(14)2-12/h3-4,6-7,12-14,16H,1-2H2,(H,11,15,17)/t3-,4-,6-/m1/s1
InChIKeySXNQJMNPFHJMPI-ZMIZWQJLSA-N
XLogP-2.64
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 5-2.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5,6-tetrahydroxyhexanoyl fluoride
CID 174546911
(3R,4S,5R)-3,4,5,6-tetrahydroxy-N-(2-phenylacetyl)hexanamide
CID 91275986
(3S,4S,5S,6R)-3-formyl-3,4,5,6,7-pentahydroxy-N-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexanoyl]heptanamide
CID 21018811
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
CID 52940108
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoyl chloride
CID 87444916
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-propanoylhexanamide
CID 18658603
(2R,4R)-pentane-1,2,3,4,5-pentol;hydrochloride
CID 158818739
pentane-1,2,3,4,5-pentol;dihydrochloride
CID 175842943
4,5,6,7,8-pentahydroxy-2-oxooctanoate
CID 22706768
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide?
The IUPAC name of (3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide (CID 175737189) is (3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide.
What is the SMILES notation for (3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide?
The canonical SMILES for (3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide is O=C(C[C@@H](O)[C@@H](O)[C@H](O)CO)NC(=O)C(F)F.
What is the InChIKey of (3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide?
The InChIKey is SXNQJMNPFHJMPI-ZMIZWQJLSA-N. The full InChI is InChI=1S/C8H13F2NO6/c9-7(10)8(17)11-5(15)1-3(13)6(16)4(14)2-12/h3-4,6-7,12-14,16H,1-2H2,(H,11,15,17)/t3-,4-,6-/m1/s1.
What are the key properties of (3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide?
(3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide has a molecular weight of 257.19 g/mol, XLogP of -2.64, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-N-(2,2-difluoroacetyl)-3,4,5,6-tetrahydroxyhexanamide is sourced from PubChem (CID 175737189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).