1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine

C18H29F2N — CID 176922631

IUPAC1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine
SMILESCC.Cc1ccc(C(C)(F)F)cc1.[H]/N=C(C)/C(C)=C\CC
InChIInChI=1S/C9H10F2.C7H13N.C2H6/c1-7-3-5-8(6-4-7)9(2,10)11;1-4-5-6(2)7(3)8;1-2/h3-6H,1-2H3;5,8H,4H2,1-3H3;1-2H3/b;6-5-,8-7+;
InChIKeyBUVVYAVOSAAZKC-WKIAGCFLSA-N
MW297.43 g/mol
LogP6.52
Rot. Bonds3

About 1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine

1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine (PubChem CID 176922631) has the molecular formula C18H29F2N and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine
PubChem CID176922631
Molecular FormulaC18H29F2N
Molecular Weight297.43 g/mol
Exact Mass297.23
IUPAC Name1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine
SMILESCC.Cc1ccc(C(C)(F)F)cc1.[H]/N=C(C)/C(C)=C\CC
InChIInChI=1S/C9H10F2.C7H13N.C2H6/c1-7-3-5-8(6-4-7)9(2,10)11;1-4-5-6(2)7(3)8;1-2/h3-6H,1-2H3;5,8H,4H2,1-3H3;1-2H3/b;6-5-,8-7+;
InChIKeyBUVVYAVOSAAZKC-WKIAGCFLSA-N
XLogP6.52
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.43
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine?
The IUPAC name of 1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine (CID 176922631) is 1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine is CC.Cc1ccc(C(C)(F)F)cc1.[H]/N=C(C)/C(C)=C\CC.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine?
The InChIKey is BUVVYAVOSAAZKC-WKIAGCFLSA-N. The full InChI is InChI=1S/C9H10F2.C7H13N.C2H6/c1-7-3-5-8(6-4-7)9(2,10)11;1-4-5-6(2)7(3)8;1-2/h3-6H,1-2H3;5,8H,4H2,1-3H3;1-2H3/b;6-5-,8-7+;.
What are the key properties of 1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine?
1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine has a molecular weight of 297.43 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-4-methylbenzene;ethane;(Z)-3-methylhex-3-en-2-imine is sourced from PubChem (CID 176922631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).