cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid

C9H16F3NO3 — CID 71237318

IUPACcis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCC[C@@H](N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO.C2HF3O2/c1-9-7-4-2-3-6(8)5-7;3-2(4,5)1(6)7/h6-7H,2-5,8H2,1H3;(H,6,7)/t6-,7+;/m1./s1
InChIKeyQIEXLPYWSYJIPR-HHQFNNIRSA-N
MW243.22 g/mol
LogP1.54
Rot. Bonds1

About cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid

cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 71237318) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID71237318
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Namecis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCC[C@@H](N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO.C2HF3O2/c1-9-7-4-2-3-6(8)5-7;3-2(4,5)1(6)7/h6-7H,2-5,8H2,1H3;(H,6,7)/t6-,7+;/m1./s1
InChIKeyQIEXLPYWSYJIPR-HHQFNNIRSA-N
XLogP1.54
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 71237318) is cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid is CO[C@H]1CCC[C@@H](N)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QIEXLPYWSYJIPR-HHQFNNIRSA-N. The full InChI is InChI=1S/C7H15NO.C2HF3O2/c1-9-7-4-2-3-6(8)5-7;3-2(4,5)1(6)7/h6-7H,2-5,8H2,1H3;(H,6,7)/t6-,7+;/m1./s1.
What are the key properties of cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid?
cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 243.22 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-methoxycyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71237318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).