(2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile

C12H15BrFNO — CID 142802565

IUPAC(2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile
SMILESC/C=C\C(C#N)=C(F)/C=C(\C)OCCCBr
InChIInChI=1S/C12H15BrFNO/c1-3-5-11(9-15)12(14)8-10(2)16-7-4-6-13/h3,5,8H,4,6-7H2,1-2H3/b5-3-,10-8+,12-11-
InChIKeyCPCGMVVXAMLHIY-BEMQCTHHSA-N
MW288.16 g/mol
LogP4.02
Rot. Bonds6

About (2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile

(2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile (PubChem CID 142802565) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is (2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile
PubChem CID142802565
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name(2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile
SMILESC/C=C\C(C#N)=C(F)/C=C(\C)OCCCBr
InChIInChI=1S/C12H15BrFNO/c1-3-5-11(9-15)12(14)8-10(2)16-7-4-6-13/h3,5,8H,4,6-7H2,1-2H3/b5-3-,10-8+,12-11-
InChIKeyCPCGMVVXAMLHIY-BEMQCTHHSA-N
XLogP4.02
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4Z)-2-ethenyl-3-fluorohexa-2,4-dienenitrile
CID 143717901
(2Z,4Z,6Z)-3-fluoro-2,5-dimethylocta-2,4,6-trienenitrile
CID 146499155
(E)-2-(3-fluoropropoxy)but-2-ene
CID 142369968
3-[(3Z)-penta-1,3-dien-2-yl]oxypropan-1-ol
CID 177319356
(2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 142139467
5-[(2E,4E)-4-fluorohepta-2,4,6-trien-2-yl]oxypentane-2,2-diol
CID 143638124
O-(4-bromobutyl) ethanethioate
CID 141465148
(2Z,4E)-2,3-difluorohexa-2,4-diene
CID 142531595
2-(2-bromoethyl)-2-prop-1-enylpropanedinitrile
CID 71377602
but-2-enoic acid;2-ethenyl-3-methylpenta-2,4-dienenitrile
CID 157132961
CID 123497420
CID 123497420
3-bromopropyl 2-diazopropanoate
CID 170556200

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile (CID 142802565) is (2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile is C/C=C\C(C#N)=C(F)/C=C(\C)OCCCBr.
What is the InChIKey of (2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile?
The InChIKey is CPCGMVVXAMLHIY-BEMQCTHHSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-3-5-11(9-15)12(14)8-10(2)16-7-4-6-13/h3,5,8H,4,6-7H2,1-2H3/b5-3-,10-8+,12-11-.
What are the key properties of (2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile?
(2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile has a molecular weight of 288.16 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(3-bromopropoxy)-3-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienenitrile is sourced from PubChem (CID 142802565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).