2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine

C13H19F2N — CID 145011973

IUPAC2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine
SMILESC=C(/C=C\C(=C/C)C1CCCN1)C(C)(F)F
InChIInChI=1S/C13H19F2N/c1-4-11(12-6-5-9-16-12)8-7-10(2)13(3,14)15/h4,7-8,12,16H,2,5-6,9H2,1,3H3/b8-7-,11-4+
InChIKeyHBUKTSQHQSMDRU-WJMWGRLLSA-N
MW227.30 g/mol
LogP3.45
Rot. Bonds4

About 2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine

2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine (PubChem CID 145011973) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine.

Molecular Properties

Compound Name2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine
PubChem CID145011973
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine
SMILESC=C(/C=C\C(=C/C)C1CCCN1)C(C)(F)F
InChIInChI=1S/C13H19F2N/c1-4-11(12-6-5-9-16-12)8-7-10(2)13(3,14)15/h4,7-8,12,16H,2,5-6,9H2,1,3H3/b8-7-,11-4+
InChIKeyHBUKTSQHQSMDRU-WJMWGRLLSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Dihydronicotin
CID 407255
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
N-(cyclopenta[a]inden-1-ylmethyl)-5,5,6,6,6-pentafluorohexan-3-amine
CID 88026908
(4E)-N-butyl-4-[(Z)-prop-1-enyl]-5-(trifluoromethyl)hepta-4,6-dien-1-amine
CID 89320137
2-(4-Fluorocyclohexa-1,3-dien-1-yl)pyrrolidine
CID 117997940
2-(4-fluorocyclohexa-1,3-dien-1-yl)-2,5-dihydro-1H-pyrrole
CID 123702371
4-(Difluoromethylidene)-2-prop-1-en-2-ylpyrrolidine
CID 126653747
N-[(3Z,5E)-8,8,8-trifluoro-3-[(Z)-prop-1-enyl]octa-3,5-dienyl]cyclohexanamine
CID 126728484
(2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine
CID 129150659
(E)-N-ethyl-7,7,7-trifluoro-6-methyl-4-methylidenehept-5-en-2-amine
CID 129302973
(Z,5Z)-2-N-(2,2-difluorobutyl)-5-ethylidene-8-fluoro-2-N-methyloct-3-ene-2,7-diamine
CID 129313875
N-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trienyl]-N-methyl-2-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]pyrrolidin-1-amine
CID 130243383

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine?
The IUPAC name of 2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine (CID 145011973) is 2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine.
What is the SMILES notation for 2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine?
The canonical SMILES for 2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine is C=C(/C=C\C(=C/C)C1CCCN1)C(C)(F)F.
What is the InChIKey of 2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine?
The InChIKey is HBUKTSQHQSMDRU-WJMWGRLLSA-N. The full InChI is InChI=1S/C13H19F2N/c1-4-11(12-6-5-9-16-12)8-7-10(2)13(3,14)15/h4,7-8,12,16H,2,5-6,9H2,1,3H3/b8-7-,11-4+.
What are the key properties of 2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine?
2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine has a molecular weight of 227.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-7,7-difluoro-6-methylideneocta-2,4-dien-3-yl]pyrrolidine is sourced from PubChem (CID 145011973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).