(1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol

C13H19FN2O2 — CID 70659250

IUPAC(1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol
SMILESC[C@H]1C[C@@H](c2ccncc2N)C[C@@H](O)[C@@]1(O)CF
InChIInChI=1S/C13H19FN2O2/c1-8-4-9(5-12(17)13(8,18)7-14)10-2-3-16-6-11(10)15/h2-3,6,8-9,12,17-18H,4-5,7,15H2,1H3/t8-,9+,12+,13+/m0/s1
InChIKeyOMINRMHRTCBWRU-HIAZDOBYSA-N
MW254.30 g/mol
LogP1.24
Rot. Bonds2

About (1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol

(1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol (PubChem CID 70659250) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is (1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol
PubChem CID70659250
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name(1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol
SMILESC[C@H]1C[C@@H](c2ccncc2N)C[C@@H](O)[C@@]1(O)CF
InChIInChI=1S/C13H19FN2O2/c1-8-4-9(5-12(17)13(8,18)7-14)10-2-3-16-6-11(10)15/h2-3,6,8-9,12,17-18H,4-5,7,15H2,1H3/t8-,9+,12+,13+/m0/s1
InChIKeyOMINRMHRTCBWRU-HIAZDOBYSA-N
XLogP1.24
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol?
The IUPAC name of (1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol (CID 70659250) is (1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol.
What is the SMILES notation for (1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol?
The canonical SMILES for (1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol is C[C@H]1C[C@@H](c2ccncc2N)C[C@@H](O)[C@@]1(O)CF.
What is the InChIKey of (1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol?
The InChIKey is OMINRMHRTCBWRU-HIAZDOBYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-8-4-9(5-12(17)13(8,18)7-14)10-2-3-16-6-11(10)15/h2-3,6,8-9,12,17-18H,4-5,7,15H2,1H3/t8-,9+,12+,13+/m0/s1.
What are the key properties of (1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol?
(1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol has a molecular weight of 254.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S)-4-(3-amino-4-pyridinyl)-1-(fluoromethyl)-6-methylcyclohexane-1,2-diol is sourced from PubChem (CID 70659250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).