(2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine

C19H27FN2 — CID 171517649

IUPAC(2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine
SMILESC=C(/C=c1/cc(CC)n(/C(C)=C/C=C(\C)F)/c1=C/C)[C@@H](C)N
InChIInChI=1S/C19H27FN2/c1-7-18-12-17(11-13(3)16(6)21)19(8-2)22(18)15(5)10-9-14(4)20/h8-12,16H,3,7,21H2,1-2,4-6H3/b14-9+,15-10+,17-11-,19-8+/t16-/m1/s1
InChIKeyQQGVWYAMFRZLFN-PAUZEEATSA-N
MW302.44 g/mol
LogP3.27
Rot. Bonds5

About (2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine

(2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine (PubChem CID 171517649) has the molecular formula C19H27FN2 and a molecular weight of 302.44 g/mol. Its IUPAC name is (2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine.

Molecular Properties

Compound Name(2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine
PubChem CID171517649
Molecular FormulaC19H27FN2
Molecular Weight302.44 g/mol
Exact Mass302.22
IUPAC Name(2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine
SMILESC=C(/C=c1/cc(CC)n(/C(C)=C/C=C(\C)F)/c1=C/C)[C@@H](C)N
InChIInChI=1S/C19H27FN2/c1-7-18-12-17(11-13(3)16(6)21)19(8-2)22(18)15(5)10-9-14(4)20/h8-12,16H,3,7,21H2,1-2,4-6H3/b14-9+,15-10+,17-11-,19-8+/t16-/m1/s1
InChIKeyQQGVWYAMFRZLFN-PAUZEEATSA-N
XLogP3.27
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine?
The IUPAC name of (2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine (CID 171517649) is (2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine.
What is the SMILES notation for (2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine?
The canonical SMILES for (2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine is C=C(/C=c1/cc(CC)n(/C(C)=C/C=C(\C)F)/c1=C/C)[C@@H](C)N.
What is the InChIKey of (2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine?
The InChIKey is QQGVWYAMFRZLFN-PAUZEEATSA-N. The full InChI is InChI=1S/C19H27FN2/c1-7-18-12-17(11-13(3)16(6)21)19(8-2)22(18)15(5)10-9-14(4)20/h8-12,16H,3,7,21H2,1-2,4-6H3/b14-9+,15-10+,17-11-,19-8+/t16-/m1/s1.
What are the key properties of (2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine?
(2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine has a molecular weight of 302.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(Z)-[(2E)-5-ethyl-2-ethylidene-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]pyrrol-3-ylidene]methyl]but-3-en-2-amine is sourced from PubChem (CID 171517649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).