4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine

C18H28FN3 — CID 139453634

IUPAC4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine
SMILESC=C/C(C1=CC(NC=CC)N(C)C=C1)=C(\NCF)C(C)CC
InChIInChI=1S/C18H28FN3/c1-6-10-20-17-12-15(9-11-22(17)5)16(8-3)18(21-13-19)14(4)7-2/h6,8-12,14,17,20-21H,3,7,13H2,1-2,4-5H3/b10-6?,18-16+
InChIKeyGNFZZNUOZAMUAV-UITOGTEVSA-N
MW305.44 g/mol
LogP3.82
Rot. Bonds8

About 4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine

4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine (PubChem CID 139453634) has the molecular formula C18H28FN3 and a molecular weight of 305.44 g/mol. Its IUPAC name is 4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine.

Molecular Properties

Compound Name4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine
PubChem CID139453634
Molecular FormulaC18H28FN3
Molecular Weight305.44 g/mol
Exact Mass305.23
IUPAC Name4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine
SMILESC=C/C(C1=CC(NC=CC)N(C)C=C1)=C(\NCF)C(C)CC
InChIInChI=1S/C18H28FN3/c1-6-10-20-17-12-15(9-11-22(17)5)16(8-3)18(21-13-19)14(4)7-2/h6,8-12,14,17,20-21H,3,7,13H2,1-2,4-5H3/b10-6?,18-16+
InChIKeyGNFZZNUOZAMUAV-UITOGTEVSA-N
XLogP3.82
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine?
The IUPAC name of 4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine (CID 139453634) is 4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine.
What is the SMILES notation for 4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine?
The canonical SMILES for 4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine is C=C/C(C1=CC(NC=CC)N(C)C=C1)=C(\NCF)C(C)CC.
What is the InChIKey of 4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine?
The InChIKey is GNFZZNUOZAMUAV-UITOGTEVSA-N. The full InChI is InChI=1S/C18H28FN3/c1-6-10-20-17-12-15(9-11-22(17)5)16(8-3)18(21-13-19)14(4)7-2/h6,8-12,14,17,20-21H,3,7,13H2,1-2,4-5H3/b10-6?,18-16+.
What are the key properties of 4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine?
4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine has a molecular weight of 305.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-4-(fluoromethylamino)-5-methylhepta-1,3-dien-3-yl]-1-methyl-N-prop-1-enyl-2H-pyridin-2-amine is sourced from PubChem (CID 139453634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).