(2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid

C8H10FNO2 — CID 168890599

IUPAC(2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid
SMILESC=C(/C=C(\C(=C)F)C(=O)O)CN
InChIInChI=1S/C8H10FNO2/c1-5(4-10)3-7(6(2)9)8(11)12/h3H,1-2,4,10H2,(H,11,12)/b7-3+
InChIKeyHDPFENDXSCMGIJ-XVNBXDOJSA-N
MW171.17 g/mol
LogP1.00
Rot. Bonds4

About (2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid

(2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid (PubChem CID 168890599) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is (2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid
PubChem CID168890599
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name(2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid
SMILESC=C(/C=C(\C(=C)F)C(=O)O)CN
InChIInChI=1S/C8H10FNO2/c1-5(4-10)3-7(6(2)9)8(11)12/h3H,1-2,4,10H2,(H,11,12)/b7-3+
InChIKeyHDPFENDXSCMGIJ-XVNBXDOJSA-N
XLogP1.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Isogabaculine
CID 189764
1,5-Cyclohexadiene-1-carboxylic acid, 4-amino-
CID 45089103
3-Aminocyclohexa-1,5-diene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70583639
(3Z,5E)-6-amino-5-fluoro-3-methyl-2-methylidenehexa-3,5-dienoic acid
CID 88189880
(2E)-2-(aminomethyl)-4-(trifluoromethyl)penta-2,4-dienoic acid
CID 88939113
(2E,4Z)-4-(1-amino-2,2,2-trifluoroethyl)hepta-2,4,6-trienoic acid
CID 90346761
5-Amino-2-(difluoromethyl)pent-2-enoic acid
CID 91287657
(2E,4Z,6E)-4-(aminomethyl)-6-fluoro-2-methylnona-2,4,6-trienoic acid
CID 142929655
(E)-4-amino-2-[(E)-3-fluoroprop-1-enyl]pent-2-enedioic acid
CID 143663960
3-Amino-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 161646632
(Z)-5-amino-2-(2,2,2-trifluoroethylidene)pent-3-enoic acid
CID 173548193
(2E,5Z)-7-amino-4-(2,2,2-trifluoroethylidene)hepta-2,5-dienoic acid
CID 173548194

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid?
The IUPAC name of (2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid (CID 168890599) is (2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid is C=C(/C=C(\C(=C)F)C(=O)O)CN.
What is the InChIKey of (2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid?
The InChIKey is HDPFENDXSCMGIJ-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-5(4-10)3-7(6(2)9)8(11)12/h3H,1-2,4,10H2,(H,11,12)/b7-3+.
What are the key properties of (2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid?
(2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid has a molecular weight of 171.17 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(aminomethyl)-2-(1-fluoroethenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 168890599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).