1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile

C29H27ClF3N3 — CID 143033976

IUPAC1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile
SMILESC=C(C#N)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3C)CCCC2)n1.CCc1ccc(Cl)cc1
InChIInChI=1S/C21H18F3N3.C8H9Cl/c1-13-7-8-15(21(22,23)24)9-18(13)16-5-3-4-6-17(16)20-12-26-11-19(27-20)14(2)10-25;1-2-7-3-5-8(9)6-4-7/h7-9,11-12H,2-6H2,1H3;3-6H,2H2,1H3
InChIKeyJNDBLBIUIXVUQC-UHFFFAOYSA-N
MW510.00 g/mol
LogP8.73
Rot. Bonds4

About 1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile

1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile (PubChem CID 143033976) has the molecular formula C29H27ClF3N3 and a molecular weight of 510.00 g/mol. Its IUPAC name is 1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile
PubChem CID143033976
Molecular FormulaC29H27ClF3N3
Molecular Weight510.00 g/mol
Exact Mass509.18
IUPAC Name1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile
SMILESC=C(C#N)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3C)CCCC2)n1.CCc1ccc(Cl)cc1
InChIInChI=1S/C21H18F3N3.C8H9Cl/c1-13-7-8-15(21(22,23)24)9-18(13)16-5-3-4-6-17(16)20-12-26-11-19(27-20)14(2)10-25;1-2-7-3-5-8(9)6-4-7/h7-9,11-12H,2-6H2,1H3;3-6H,2H2,1H3
InChIKeyJNDBLBIUIXVUQC-UHFFFAOYSA-N
XLogP8.73
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline
CID 68660997
4-Chlorophenyl-2-pyrazinylacetonitrile
CID 20361812
2-(4-Chlorophenyl)-6-pyridin-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10594649
6-(4-Chlorophenyl)-2-pyridin-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10618480
4-(4-Chlorophenyl)-2-(pyrazin-2-ylmethyl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
CID 22366002
2-[(4-Chlorophenyl)methyl]-3-pyrazin-2-yl-2-[4-(trifluoromethyl)phenyl]propanenitrile
CID 22366015
2-Phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 22366023
2-(2-Chlorophenyl)-2-(pyrazin-2-ylmethyl)-4-[3-(trifluoromethyl)phenyl]butanenitrile
CID 22366033
2-(4-Chlorophenyl)-6,6,6-trifluoro-2-(pyrazin-2-ylmethyl)hexanenitrile
CID 23165528
4-(4-Chlorophenyl)-2-(3-fluorophenyl)-2-(pyrazin-2-ylmethyl)butanenitrile
CID 23165529
2-[(3-Chlorophenyl)methyl]-2-(4-fluorophenyl)-3-pyrazin-2-ylpropanenitrile
CID 23165532
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-4-phenylpyridine
CID 57123957

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile?
The IUPAC name of 1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile (CID 143033976) is 1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile.
What is the SMILES notation for 1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile?
The canonical SMILES for 1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile is C=C(C#N)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3C)CCCC2)n1.CCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile?
The InChIKey is JNDBLBIUIXVUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3.C8H9Cl/c1-13-7-8-15(21(22,23)24)9-18(13)16-5-3-4-6-17(16)20-12-26-11-19(27-20)14(2)10-25;1-2-7-3-5-8(9)6-4-7/h7-9,11-12H,2-6H2,1H3;3-6H,2H2,1H3.
What are the key properties of 1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile?
1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile has a molecular weight of 510.00 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethylbenzene;2-[6-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyrazin-2-yl]prop-2-enenitrile is sourced from PubChem (CID 143033976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).