(1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol

C13H17ClFNO5 — CID 102478597

IUPAC(1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol
SMILESOC1[C@@H](O)[C@@H](O)C(NCc2cc(F)ccc2Cl)[C@H](O)[C@H]1O
InChIInChI=1S/C13H17ClFNO5/c14-7-2-1-6(15)3-5(7)4-16-8-9(17)11(19)13(21)12(20)10(8)18/h1-3,8-13,16-21H,4H2/t8?,9-,10-,11-,12+,13?/m0/s1
InChIKeyVOXFYICJMVAQDQ-NIJYLJMBSA-N
MW321.73 g/mol
LogP-1.24
Rot. Bonds3

About (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol

(1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol (PubChem CID 102478597) has the molecular formula C13H17ClFNO5 and a molecular weight of 321.73 g/mol. Its IUPAC name is (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol
PubChem CID102478597
Molecular FormulaC13H17ClFNO5
Molecular Weight321.73 g/mol
Exact Mass321.08
IUPAC Name(1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol
SMILESOC1[C@@H](O)[C@@H](O)C(NCc2cc(F)ccc2Cl)[C@H](O)[C@H]1O
InChIInChI=1S/C13H17ClFNO5/c14-7-2-1-6(15)3-5(7)4-16-8-9(17)11(19)13(21)12(20)10(8)18/h1-3,8-13,16-21H,4H2/t8?,9-,10-,11-,12+,13?/m0/s1
InChIKeyVOXFYICJMVAQDQ-NIJYLJMBSA-N
XLogP-1.24
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.73
LogP ≤ 5-1.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
2-[(2-chloro-5-fluorophenyl)methylamino]acetic acid
CID 102616791
4-[(2-chloro-5-fluorophenyl)methylamino]butanamide
CID 102615506
2-bromo-N-[(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 102620250
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150
1-[(2-chloro-5-fluorophenyl)methylamino]butan-2-ol
CID 102615984
2-[(2-chloro-5-fluorophenyl)methylamino]propan-1-ol
CID 102615479
2-[(2-chloro-5-fluorophenyl)methylamino]-2-methylpropane-1,3-diol
CID 102609433
N-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylcyclohexan-1-amine
CID 114123298
3-[(2-chloro-5-fluorophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106175909
6-[(2-chloro-5-fluorophenyl)methylamino]hexan-1-ol
CID 107851583

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol?
The IUPAC name of (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol (CID 102478597) is (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol.
What is the SMILES notation for (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol?
The canonical SMILES for (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol is OC1[C@@H](O)[C@@H](O)C(NCc2cc(F)ccc2Cl)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol?
The InChIKey is VOXFYICJMVAQDQ-NIJYLJMBSA-N. The full InChI is InChI=1S/C13H17ClFNO5/c14-7-2-1-6(15)3-5(7)4-16-8-9(17)11(19)13(21)12(20)10(8)18/h1-3,8-13,16-21H,4H2/t8?,9-,10-,11-,12+,13?/m0/s1.
What are the key properties of (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol?
(1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol has a molecular weight of 321.73 g/mol, XLogP of -1.24, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-6-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1,2,3,4,5-pentol is sourced from PubChem (CID 102478597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).