2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine

C13H21F2N — CID 145012015

IUPAC2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine
SMILESC/C=C(\C=C/C(C)C1CCCN1)C(C)(F)F
InChIInChI=1S/C13H21F2N/c1-4-11(13(3,14)15)8-7-10(2)12-6-5-9-16-12/h4,7-8,10,12,16H,5-6,9H2,1-3H3/b8-7-,11-4+
InChIKeyTVLOQHDZXDADIH-WJMWGRLLSA-N
MW229.31 g/mol
LogP3.53
Rot. Bonds4

About 2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine

2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine (PubChem CID 145012015) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine.

Molecular Properties

Compound Name2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine
PubChem CID145012015
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Name2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine
SMILESC/C=C(\C=C/C(C)C1CCCN1)C(C)(F)F
InChIInChI=1S/C13H21F2N/c1-4-11(13(3,14)15)8-7-10(2)12-6-5-9-16-12/h4,7-8,10,12,16H,5-6,9H2,1-3H3/b8-7-,11-4+
InChIKeyTVLOQHDZXDADIH-WJMWGRLLSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.53
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

(4R)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine
CID 66694342
(2S,4R)-4-fluoro-2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 66695539
1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine
CID 70814158
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
3-[3-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine
CID 70944553
2-(3-Fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 123214823
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-diethylpyrrolidine
CID 123310293
6-fluoro-2-methyl-2,3,3a,7a-tetrahydro-1H-indole
CID 123866645
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-dimethylpyrrolidine
CID 123882757
(2R,4S)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126665170
(2R,4S)-4-fluoro-2-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
CID 126666986

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine?
The IUPAC name of 2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine (CID 145012015) is 2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine.
What is the SMILES notation for 2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine?
The canonical SMILES for 2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine is C/C=C(\C=C/C(C)C1CCCN1)C(C)(F)F.
What is the InChIKey of 2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine?
The InChIKey is TVLOQHDZXDADIH-WJMWGRLLSA-N. The full InChI is InChI=1S/C13H21F2N/c1-4-11(13(3,14)15)8-7-10(2)12-6-5-9-16-12/h4,7-8,10,12,16H,5-6,9H2,1-3H3/b8-7-,11-4+.
What are the key properties of 2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine?
2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine has a molecular weight of 229.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5E)-5-(1,1-difluoroethyl)hepta-3,5-dien-2-yl]pyrrolidine is sourced from PubChem (CID 145012015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).