trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine

C12H18FN3 — CID 164639629

IUPACtrans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine
SMILESCc1ncc(CN[C@H]2CCCC[C@@H]2F)cn1
InChIInChI=1S/C12H18FN3/c1-9-14-6-10(7-15-9)8-16-12-5-3-2-4-11(12)13/h6-7,11-12,16H,2-5,8H2,1H3/t11-,12-/m0/s1
InChIKeyPBJLMPZWCOZKGJ-RYUDHWBXSA-N
MW223.29 g/mol
LogP2.16
Rot. Bonds3

About trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine

trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine (PubChem CID 164639629) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine
PubChem CID164639629
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Nametrans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine
SMILESCc1ncc(CN[C@H]2CCCC[C@@H]2F)cn1
InChIInChI=1S/C12H18FN3/c1-9-14-6-10(7-15-9)8-16-12-5-3-2-4-11(12)13/h6-7,11-12,16H,2-5,8H2,1H3/t11-,12-/m0/s1
InChIKeyPBJLMPZWCOZKGJ-RYUDHWBXSA-N
XLogP2.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine (CID 164639629) is trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine is Cc1ncc(CN[C@H]2CCCC[C@@H]2F)cn1.
What is the InChIKey of trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine?
The InChIKey is PBJLMPZWCOZKGJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18FN3/c1-9-14-6-10(7-15-9)8-16-12-5-3-2-4-11(12)13/h6-7,11-12,16H,2-5,8H2,1H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine?
trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine has a molecular weight of 223.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-fluoro-N-[(2-methylpyrimidin-5-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 164639629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).