cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine

C12H20F3N — CID 124570490

IUPACcis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(C)=CCN[C@@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C12H20F3N/c1-9(2)7-8-16-11-6-4-3-5-10(11)12(13,14)15/h7,10-11,16H,3-6,8H2,1-2H3/t10-,11+/m0/s1
InChIKeyPVOIFZGYKRDEJD-WDEREUQCSA-N
MW235.29 g/mol
LogP3.66
Rot. Bonds3

About cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine

cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 124570490) has the molecular formula C12H20F3N and a molecular weight of 235.29 g/mol. Its IUPAC name is cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine
PubChem CID124570490
Molecular FormulaC12H20F3N
Molecular Weight235.29 g/mol
Exact Mass235.15
IUPAC Namecis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(C)=CCN[C@@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C12H20F3N/c1-9(2)7-8-16-11-6-4-3-5-10(11)12(13,14)15/h7,10-11,16H,3-6,8H2,1-2H3/t10-,11+/m0/s1
InChIKeyPVOIFZGYKRDEJD-WDEREUQCSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine (CID 124570490) is cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine is CC(C)=CCN[C@@H]1CCCC[C@@H]1C(F)(F)F.
What is the InChIKey of cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is PVOIFZGYKRDEJD-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20F3N/c1-9(2)7-8-16-11-6-4-3-5-10(11)12(13,14)15/h7,10-11,16H,3-6,8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine?
cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 235.29 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-(3-methylbut-2-enyl)-2-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 124570490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).