1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine

C21H28F2N4 — CID 163302621

IUPAC1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine
SMILESC=C(C)c1c(F)cccc1F.CCC/N=C(C)/C(=C\N)c1[nH]ncc1CC
InChIInChI=1S/C12H20N4.C9H8F2/c1-4-6-14-9(3)11(7-13)12-10(5-2)8-15-16-12;1-6(2)9-7(10)4-3-5-8(9)11/h7-8H,4-6,13H2,1-3H3,(H,15,16);3-5H,1H2,2H3/b11-7+,14-9+;
InChIKeyMQIKCKWJBSUZGZ-WNLCFWLNSA-N
MW374.48 g/mol
LogP5.14
Rot. Bonds6

About 1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine

1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine (PubChem CID 163302621) has the molecular formula C21H28F2N4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine.

Molecular Properties

Compound Name1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine
PubChem CID163302621
Molecular FormulaC21H28F2N4
Molecular Weight374.48 g/mol
Exact Mass374.23
IUPAC Name1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine
SMILESC=C(C)c1c(F)cccc1F.CCC/N=C(C)/C(=C\N)c1[nH]ncc1CC
InChIInChI=1S/C12H20N4.C9H8F2/c1-4-6-14-9(3)11(7-13)12-10(5-2)8-15-16-12;1-6(2)9-7(10)4-3-5-8(9)11/h7-8H,4-6,13H2,1-3H3,(H,15,16);3-5H,1H2,2H3/b11-7+,14-9+;
InChIKeyMQIKCKWJBSUZGZ-WNLCFWLNSA-N
XLogP5.14
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine?
The IUPAC name of 1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine (CID 163302621) is 1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine.
What is the SMILES notation for 1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine?
The canonical SMILES for 1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine is C=C(C)c1c(F)cccc1F.CCC/N=C(C)/C(=C\N)c1[nH]ncc1CC.
What is the InChIKey of 1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine?
The InChIKey is MQIKCKWJBSUZGZ-WNLCFWLNSA-N. The full InChI is InChI=1S/C12H20N4.C9H8F2/c1-4-6-14-9(3)11(7-13)12-10(5-2)8-15-16-12;1-6(2)9-7(10)4-3-5-8(9)11/h7-8H,4-6,13H2,1-3H3,(H,15,16);3-5H,1H2,2H3/b11-7+,14-9+;.
What are the key properties of 1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine?
1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine has a molecular weight of 374.48 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-prop-1-en-2-ylbenzene;(Z)-2-(4-ethyl-1H-pyrazol-5-yl)-3-propyliminobut-1-en-1-amine is sourced from PubChem (CID 163302621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).