(4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine

C19H22FN3 — CID 138666150

IUPAC(4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
SMILESC=C(NCC1=CC(c2ccccc2F)=NC1)C(=C)/C(C)=C(\C)N
InChIInChI=1S/C19H22FN3/c1-12(14(3)21)13(2)15(4)22-10-16-9-19(23-11-16)17-7-5-6-8-18(17)20/h5-9,22H,2,4,10-11,21H2,1,3H3/b14-12+
InChIKeyFIPZYQQPFMQJPA-WYMLVPIESA-N
MW311.40 g/mol
LogP3.47
Rot. Bonds6

About (4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine

(4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine (PubChem CID 138666150) has the molecular formula C19H22FN3 and a molecular weight of 311.40 g/mol. Its IUPAC name is (4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine.

Molecular Properties

Compound Name(4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
PubChem CID138666150
Molecular FormulaC19H22FN3
Molecular Weight311.40 g/mol
Exact Mass311.18
IUPAC Name(4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
SMILESC=C(NCC1=CC(c2ccccc2F)=NC1)C(=C)/C(C)=C(\C)N
InChIInChI=1S/C19H22FN3/c1-12(14(3)21)13(2)15(4)22-10-16-9-19(23-11-16)17-7-5-6-8-18(17)20/h5-9,22H,2,4,10-11,21H2,1,3H3/b14-12+
InChIKeyFIPZYQQPFMQJPA-WYMLVPIESA-N
XLogP3.47
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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7-(difluoromethyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine
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Frequently Asked Questions

What is the IUPAC name of (4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine?
The IUPAC name of (4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine (CID 138666150) is (4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine.
What is the SMILES notation for (4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine?
The canonical SMILES for (4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine is C=C(NCC1=CC(c2ccccc2F)=NC1)C(=C)/C(C)=C(\C)N.
What is the InChIKey of (4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine?
The InChIKey is FIPZYQQPFMQJPA-WYMLVPIESA-N. The full InChI is InChI=1S/C19H22FN3/c1-12(14(3)21)13(2)15(4)22-10-16-9-19(23-11-16)17-7-5-6-8-18(17)20/h5-9,22H,2,4,10-11,21H2,1,3H3/b14-12+.
What are the key properties of (4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine?
(4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine has a molecular weight of 311.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-N-[[5-(2-fluorophenyl)-2H-pyrrol-3-yl]methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine is sourced from PubChem (CID 138666150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).