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

C12H22FN — CID 163693207

IUPACcis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine
SMILESC=CC(C)CC1[C@H](F)CCC[C@@H]1NC
InChIInChI=1S/C12H22FN/c1-4-9(2)8-10-11(13)6-5-7-12(10)14-3/h4,9-12,14H,1,5-8H2,2-3H3/t9?,10?,11-,12+/m1/s1
InChIKeyJUSZAFAMWHKBLY-HCWSGVFWSA-N
MW199.31 g/mol
LogP2.92
Rot. Bonds4

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

cis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine (PubChem CID 163693207) has the molecular formula C12H22FN and a molecular weight of 199.31 g/mol. Its IUPAC name is cis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine
PubChem CID163693207
Molecular FormulaC12H22FN
Molecular Weight199.31 g/mol
Exact Mass199.17
IUPAC Namecis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine
SMILESC=CC(C)CC1[C@H](F)CCC[C@@H]1NC
InChIInChI=1S/C12H22FN/c1-4-9(2)8-10-11(13)6-5-7-12(10)14-3/h4,9-12,14H,1,5-8H2,2-3H3/t9?,10?,11-,12+/m1/s1
InChIKeyJUSZAFAMWHKBLY-HCWSGVFWSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.31
LogP ≤ 52.92
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-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine?
The IUPAC name of cis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine (CID 163693207) is cis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine is C=CC(C)CC1[C@H](F)CCC[C@@H]1NC.
What is the InChIKey of cis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine?
The InChIKey is JUSZAFAMWHKBLY-HCWSGVFWSA-N. The full InChI is InChI=1S/C12H22FN/c1-4-9(2)8-10-11(13)6-5-7-12(10)14-3/h4,9-12,14H,1,5-8H2,2-3H3/t9?,10?,11-,12+/m1/s1.
What are the key properties of cis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine?
cis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine has a molecular weight of 199.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-fluoro-N-methyl-2-(2-methylbut-3-enyl)cyclohexan-1-amine is sourced from PubChem (CID 163693207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).