4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine

C12H19F2N — CID 118311879

IUPAC4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine
SMILESC=C(N)CC[C@H]1C=C[C@@H](C(C)(F)F)CC1
InChIInChI=1S/C12H19F2N/c1-9(15)3-4-10-5-7-11(8-6-10)12(2,13)14/h5,7,10-11H,1,3-4,6,8,15H2,2H3/t10-,11+/m0/s1
InChIKeyFGEUQVAYOYRHRT-WDEREUQCSA-N
MW215.29 g/mol
LogP3.48
Rot. Bonds4

About 4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine

4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine (PubChem CID 118311879) has the molecular formula C12H19F2N and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine.

Molecular Properties

Compound Name4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine
PubChem CID118311879
Molecular FormulaC12H19F2N
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine
SMILESC=C(N)CC[C@H]1C=C[C@@H](C(C)(F)F)CC1
InChIInChI=1S/C12H19F2N/c1-9(15)3-4-10-5-7-11(8-6-10)12(2,13)14/h5,7,10-11H,1,3-4,6,8,15H2,2H3/t10-,11+/m0/s1
InChIKeyFGEUQVAYOYRHRT-WDEREUQCSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 53.48
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 4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine?
The IUPAC name of 4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine (CID 118311879) is 4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine.
What is the SMILES notation for 4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine?
The canonical SMILES for 4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine is C=C(N)CC[C@H]1C=C[C@@H](C(C)(F)F)CC1.
What is the InChIKey of 4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine?
The InChIKey is FGEUQVAYOYRHRT-WDEREUQCSA-N. The full InChI is InChI=1S/C12H19F2N/c1-9(15)3-4-10-5-7-11(8-6-10)12(2,13)14/h5,7,10-11H,1,3-4,6,8,15H2,2H3/t10-,11+/m0/s1.
What are the key properties of 4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine?
4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine has a molecular weight of 215.29 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-4-(1,1-difluoroethyl)cyclohex-2-en-1-yl]but-1-en-2-amine is sourced from PubChem (CID 118311879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).