(2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

C17H24ClFN2 — CID 146510619

IUPAC(2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESC/C(F)=C(\C=C/C=C/Cl)[C@H]1CN[C@@H](CC(C)(C)C)C1C#N
InChIInChI=1S/C17H24ClFN2/c1-12(19)13(7-5-6-8-18)15-11-21-16(14(15)10-20)9-17(2,3)4/h5-8,14-16,21H,9,11H2,1-4H3/b7-5-,8-6+,13-12-/t14?,15-,16+/m1/s1
InChIKeyWRCHPKHQRQNMBZ-UIRFUJNLSA-N
MW310.84 g/mol
LogP4.70
Rot. Bonds4

About (2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile

(2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 146510619) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is (2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
PubChem CID146510619
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name(2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
SMILESC/C(F)=C(\C=C/C=C/Cl)[C@H]1CN[C@@H](CC(C)(C)C)C1C#N
InChIInChI=1S/C17H24ClFN2/c1-12(19)13(7-5-6-8-18)15-11-21-16(14(15)10-20)9-17(2,3)4/h5-8,14-16,21H,9,11H2,1-4H3/b7-5-,8-6+,13-12-/t14?,15-,16+/m1/s1
InChIKeyWRCHPKHQRQNMBZ-UIRFUJNLSA-N
XLogP4.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.70
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 (2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile (CID 146510619) is (2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is C/C(F)=C(\C=C/C=C/Cl)[C@H]1CN[C@@H](CC(C)(C)C)C1C#N.
What is the InChIKey of (2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
The InChIKey is WRCHPKHQRQNMBZ-UIRFUJNLSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-12(19)13(7-5-6-8-18)15-11-21-16(14(15)10-20)9-17(2,3)4/h5-8,14-16,21H,9,11H2,1-4H3/b7-5-,8-6+,13-12-/t14?,15-,16+/m1/s1.
What are the key properties of (2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile?
(2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 310.84 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2Z,4Z,6E)-7-chloro-2-fluorohepta-2,4,6-trien-3-yl]-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 146510619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).