(1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine

C13H24FN — CID 167068199

IUPAC(1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine
SMILESCC(CF)N[C@@H]1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C13H24FN/c1-10(9-14)15-12-7-5-11(6-8-12)13(2,3)4/h5,10,12,15H,6-9H2,1-4H3/t10?,12-/m1/s1
InChIKeyCBEFCWOAQUAASQ-TVKKRMFBSA-N
MW213.34 g/mol
LogP3.46
Rot. Bonds3

About (1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine

(1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine (PubChem CID 167068199) has the molecular formula C13H24FN and a molecular weight of 213.34 g/mol. Its IUPAC name is (1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name(1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine
PubChem CID167068199
Molecular FormulaC13H24FN
Molecular Weight213.34 g/mol
Exact Mass213.19
IUPAC Name(1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine
SMILESCC(CF)N[C@@H]1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C13H24FN/c1-10(9-14)15-12-7-5-11(6-8-12)13(2,3)4/h5,10,12,15H,6-9H2,1-4H3/t10?,12-/m1/s1
InChIKeyCBEFCWOAQUAASQ-TVKKRMFBSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 53.46
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 (1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine?
The IUPAC name of (1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine (CID 167068199) is (1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine.
What is the SMILES notation for (1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine?
The canonical SMILES for (1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine is CC(CF)N[C@@H]1CC=C(C(C)(C)C)CC1.
What is the InChIKey of (1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine?
The InChIKey is CBEFCWOAQUAASQ-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H24FN/c1-10(9-14)15-12-7-5-11(6-8-12)13(2,3)4/h5,10,12,15H,6-9H2,1-4H3/t10?,12-/m1/s1.
What are the key properties of (1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine?
(1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine has a molecular weight of 213.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-tert-butyl-N-(1-fluoropropan-2-yl)cyclohex-3-en-1-amine is sourced from PubChem (CID 167068199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).