4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline

C18H25FN2 — CID 169204948

IUPAC4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline
SMILESCC/C=C(Nc1ccc(C(C)(C)F)cc1)/C(C)=C\C=N\C
InChIInChI=1S/C18H25FN2/c1-6-7-17(14(2)12-13-20-5)21-16-10-8-15(9-11-16)18(3,4)19/h7-13,21H,6H2,1-5H3/b14-12-,17-7-,20-13+
InChIKeyIJBNURFXADHYFA-FJEHKDLFSA-N
MW288.41 g/mol
LogP5.24
Rot. Bonds6

About 4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline

4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline (PubChem CID 169204948) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is 4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline.

Molecular Properties

Compound Name4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline
PubChem CID169204948
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline
SMILESCC/C=C(Nc1ccc(C(C)(C)F)cc1)/C(C)=C\C=N\C
InChIInChI=1S/C18H25FN2/c1-6-7-17(14(2)12-13-20-5)21-16-10-8-15(9-11-16)18(3,4)19/h7-13,21H,6H2,1-5H3/b14-12-,17-7-,20-13+
InChIKeyIJBNURFXADHYFA-FJEHKDLFSA-N
XLogP5.24
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-N-(4-propan-2-ylphenyl)pent-2-enamide
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molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
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(Z)-N-(3-methyliminoprop-1-enyl)pent-2-en-2-amine
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2-(ethylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 62833542

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline?
The IUPAC name of 4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline (CID 169204948) is 4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline.
What is the SMILES notation for 4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline?
The canonical SMILES for 4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline is CC/C=C(Nc1ccc(C(C)(C)F)cc1)/C(C)=C\C=N\C.
What is the InChIKey of 4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline?
The InChIKey is IJBNURFXADHYFA-FJEHKDLFSA-N. The full InChI is InChI=1S/C18H25FN2/c1-6-7-17(14(2)12-13-20-5)21-16-10-8-15(9-11-16)18(3,4)19/h7-13,21H,6H2,1-5H3/b14-12-,17-7-,20-13+.
What are the key properties of 4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline?
4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline has a molecular weight of 288.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoropropan-2-yl)-N-[(2Z,4Z)-3-methyl-1-methyliminohepta-2,4-dien-4-yl]aniline is sourced from PubChem (CID 169204948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).