(4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid

C19H22ClFN2O2 — CID 178148363

IUPAC(4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid
SMILESC=C(CCC)/C(N)=C1\CCC(F)(C(=O)O)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C19H22ClFN2O2/c1-3-5-12(2)17(22)15-8-9-19(21,18(24)25)11-16(15)23-14-7-4-6-13(20)10-14/h4,6-7,10H,2-3,5,8-9,11,22H2,1H3,(H,24,25)/b17-15-,23-16+
InChIKeyMFCWNJLOBPGTBU-TXNUIROASA-N
MW364.85 g/mol
LogP4.96
Rot. Bonds5

About (4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid

(4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 178148363) has the molecular formula C19H22ClFN2O2 and a molecular weight of 364.85 g/mol. Its IUPAC name is (4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid
PubChem CID178148363
Molecular FormulaC19H22ClFN2O2
Molecular Weight364.85 g/mol
Exact Mass364.14
IUPAC Name(4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid
SMILESC=C(CCC)/C(N)=C1\CCC(F)(C(=O)O)C\C1=N/c1cccc(Cl)c1
InChIInChI=1S/C19H22ClFN2O2/c1-3-5-12(2)17(22)15-8-9-19(21,18(24)25)11-16(15)23-14-7-4-6-13(20)10-14/h4,6-7,10H,2-3,5,8-9,11,22H2,1H3,(H,24,25)/b17-15-,23-16+
InChIKeyMFCWNJLOBPGTBU-TXNUIROASA-N
XLogP4.96
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of (4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid (CID 178148363) is (4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for (4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for (4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid is C=C(CCC)/C(N)=C1\CCC(F)(C(=O)O)C\C1=N/c1cccc(Cl)c1.
What is the InChIKey of (4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid?
The InChIKey is MFCWNJLOBPGTBU-TXNUIROASA-N. The full InChI is InChI=1S/C19H22ClFN2O2/c1-3-5-12(2)17(22)15-8-9-19(21,18(24)25)11-16(15)23-14-7-4-6-13(20)10-14/h4,6-7,10H,2-3,5,8-9,11,22H2,1H3,(H,24,25)/b17-15-,23-16+.
What are the key properties of (4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid?
(4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid has a molecular weight of 364.85 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1-amino-2-methylidenepentylidene)-3-(3-chlorophenyl)imino-1-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 178148363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).