trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine

C9H18FN — CID 118680499

IUPACtrans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine
SMILESCC1(C)CC[C@H](F)C[C@@]1(C)N
InChIInChI=1S/C9H18FN/c1-8(2)5-4-7(10)6-9(8,3)11/h7H,4-6,11H2,1-3H3/t7-,9+/m0/s1
InChIKeyOUPOCGVNRZLKGA-IONNQARKSA-N
MW159.25 g/mol
LogP2.25
Rot. Bonds

About trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine

trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine (PubChem CID 118680499) has the molecular formula C9H18FN and a molecular weight of 159.25 g/mol. Its IUPAC name is trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine
PubChem CID118680499
Molecular FormulaC9H18FN
Molecular Weight159.25 g/mol
Exact Mass159.14
IUPAC Nametrans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine
SMILESCC1(C)CC[C@H](F)C[C@@]1(C)N
InChIInChI=1S/C9H18FN/c1-8(2)5-4-7(10)6-9(8,3)11/h7H,4-6,11H2,1-3H3/t7-,9+/m0/s1
InChIKeyOUPOCGVNRZLKGA-IONNQARKSA-N
XLogP2.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine?
The IUPAC name of trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine (CID 118680499) is trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine.
What is the SMILES notation for trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine?
The canonical SMILES for trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine is CC1(C)CC[C@H](F)C[C@@]1(C)N.
What is the InChIKey of trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine?
The InChIKey is OUPOCGVNRZLKGA-IONNQARKSA-N. The full InChI is InChI=1S/C9H18FN/c1-8(2)5-4-7(10)6-9(8,3)11/h7H,4-6,11H2,1-3H3/t7-,9+/m0/s1.
What are the key properties of trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine?
trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine has a molecular weight of 159.25 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,5S)-5-fluoro-1,2,2-trimethylcyclohexan-1-amine is sourced from PubChem (CID 118680499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).