(2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine

C21H30F2N2 — CID 135294948

About (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine

(2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine (PubChem CID 135294948) has the molecular formula C21H30F2N2 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine.

Molecular Properties

• Compound Name: (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine
• PubChem CID: 135294948
• Molecular Formula: C21H30F2N2
• Molecular Weight: 348.48 g/mol
• Exact Mass: 348.24
• IUPAC Name: (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine
• SMILES: C=C(C)/C(C(=C)/C=C1\CC=CN1CC1CCC(F)(F)CC1)=C(/C)NC
• InChI: InChI=1S/C21H30F2N2/c1-15(2)20(17(4)24-5)16(3)13-19-7-6-12-25(19)14-18-8-10-21(22,23)11-9-18/h6,12-13,18,24H,1,3,7-11,14H2,2,4-5H3/b19-13+,20-17+
• InChIKey: AEVNWCHXOXOYID-NJCQIAOXSA-N
• XLogP: 5.54
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.48
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine?

The IUPAC name of (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine (CID 135294948) is (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine.

What is the SMILES notation for (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine?

The canonical SMILES for (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine is C=C(C)/C(C(=C)/C=C1\CC=CN1CC1CCC(F)(F)CC1)=C(/C)NC.

What is the InChIKey of (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine?

The InChIKey is AEVNWCHXOXOYID-NJCQIAOXSA-N. The full InChI is InChI=1S/C21H30F2N2/c1-15(2)20(17(4)24-5)16(3)13-19-7-6-12-25(19)14-18-8-10-21(22,23)11-9-18/h6,12-13,18,24H,1,3,7-11,14H2,2,4-5H3/b19-13+,20-17+.

What are the key properties of (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine?

(2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine has a molecular weight of 348.48 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine is sourced from PubChem (CID 135294948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).