(Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine

C13H21F3N2 — CID 118984030

IUPAC(Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine
SMILESCCC1=CC[C@H](N/C(C)=C\C(N)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2/c1-3-10-4-6-11(7-5-10)18-9(2)8-12(17)13(14,15)16/h4,8,11-12,18H,3,5-7,17H2,1-2H3/b9-8-/t11-,12?/m0/s1
InChIKeyXYKCVVTVYJJROG-PTDDZHHVSA-N
MW262.32 g/mol
LogP3.26
Rot. Bonds4

About (Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine

(Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine (PubChem CID 118984030) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is (Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine.

Molecular Properties

Compound Name(Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine
PubChem CID118984030
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name(Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine
SMILESCCC1=CC[C@H](N/C(C)=C\C(N)C(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2/c1-3-10-4-6-11(7-5-10)18-9(2)8-12(17)13(14,15)16/h4,8,11-12,18H,3,5-7,17H2,1-2H3/b9-8-/t11-,12?/m0/s1
InChIKeyXYKCVVTVYJJROG-PTDDZHHVSA-N
XLogP3.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine?
The IUPAC name of (Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine (CID 118984030) is (Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine.
What is the SMILES notation for (Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine?
The canonical SMILES for (Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine is CCC1=CC[C@H](N/C(C)=C\C(N)C(F)(F)F)CC1.
What is the InChIKey of (Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine?
The InChIKey is XYKCVVTVYJJROG-PTDDZHHVSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-3-10-4-6-11(7-5-10)18-9(2)8-12(17)13(14,15)16/h4,8,11-12,18H,3,5-7,17H2,1-2H3/b9-8-/t11-,12?/m0/s1.
What are the key properties of (Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine?
(Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine has a molecular weight of 262.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine is sourced from PubChem (CID 118984030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).