1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine

C19H23F2N — CID 155442448

IUPAC1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine
SMILESC=C(C)C(C(=C)C)=C(N)C1(Cc2cccc(F)c2F)CCC1
InChIInChI=1S/C19H23F2N/c1-12(2)16(13(3)4)18(22)19(9-6-10-19)11-14-7-5-8-15(20)17(14)21/h5,7-8H,1,3,6,9-11,22H2,2,4H3
InChIKeyGKIXEBFKGPRKPV-UHFFFAOYSA-N
MW303.40 g/mol
LogP5.04
Rot. Bonds5

About 1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine

1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine (PubChem CID 155442448) has the molecular formula C19H23F2N and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine
PubChem CID155442448
Molecular FormulaC19H23F2N
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine
SMILESC=C(C)C(C(=C)C)=C(N)C1(Cc2cccc(F)c2F)CCC1
InChIInChI=1S/C19H23F2N/c1-12(2)16(13(3)4)18(22)19(9-6-10-19)11-14-7-5-8-15(20)17(14)21/h5,7-8H,1,3,6,9-11,22H2,2,4H3
InChIKeyGKIXEBFKGPRKPV-UHFFFAOYSA-N
XLogP5.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine?
The IUPAC name of 1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine (CID 155442448) is 1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine.
What is the SMILES notation for 1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine?
The canonical SMILES for 1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine is C=C(C)C(C(=C)C)=C(N)C1(Cc2cccc(F)c2F)CCC1.
What is the InChIKey of 1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine?
The InChIKey is GKIXEBFKGPRKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N/c1-12(2)16(13(3)4)18(22)19(9-6-10-19)11-14-7-5-8-15(20)17(14)21/h5,7-8H,1,3,6,9-11,22H2,2,4H3.
What are the key properties of 1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine?
1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine has a molecular weight of 303.40 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,3-difluorophenyl)methyl]cyclobutyl]-3-methyl-2-prop-1-en-2-ylbuta-1,3-dien-1-amine is sourced from PubChem (CID 155442448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).