(Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid

C20H25ClFNO2 — CID 59956866

IUPAC(Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1CC=CC[C@@H]1CNCc1ccc(Cl)cc1F
InChIInChI=1S/C20H25ClFNO2/c21-18-11-10-17(19(22)12-18)14-23-13-16-8-5-4-7-15(16)6-2-1-3-9-20(24)25/h2,4-6,10-12,15-16,23H,1,3,7-9,13-14H2,(H,24,25)/b6-2-/t15-,16+/m0/s1
InChIKeyLRKQLZIGVIOBBY-PWHWIJELSA-N
MW365.88 g/mol
LogP4.96
Rot. Bonds9

About (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid

(Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid (PubChem CID 59956866) has the molecular formula C20H25ClFNO2 and a molecular weight of 365.88 g/mol. Its IUPAC name is (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
PubChem CID59956866
Molecular FormulaC20H25ClFNO2
Molecular Weight365.88 g/mol
Exact Mass365.16
IUPAC Name(Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1CC=CC[C@@H]1CNCc1ccc(Cl)cc1F
InChIInChI=1S/C20H25ClFNO2/c21-18-11-10-17(19(22)12-18)14-23-13-16-8-5-4-7-15(16)6-2-1-3-9-20(24)25/h2,4-6,10-12,15-16,23H,1,3,7-9,13-14H2,(H,24,25)/b6-2-/t15-,16+/m0/s1
InChIKeyLRKQLZIGVIOBBY-PWHWIJELSA-N
XLogP4.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid with MolForge

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Related Compounds

6-[(2-Chloro-6-fluorophenyl)methylcarbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2809840
6-[(4-Chlorobenzyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2902977
6-[(2,6-Dichlorobenzyl)amino]hexanoic acid
CID 5017839
N'-benzyl-N'-[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796762
N'-benzyl-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796792
N',N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796797
Brl 26314
CID 133237
5-[(4-Chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 2732317
4-{[(2-Chlorobenzyl)amino]methyl}cyclohexanecarboxylic acid
CID 3280551
1-(4-Chlorobenzyl)piperidine-4-carboxylic acid
CID 3159620
3-[(2-Chlorophenyl)methylamino]-4-methylpentanoic acid
CID 3280554
4-{[(4-Chlorophenyl)methyl]amino}butanoic acid
CID 3701510

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid (CID 59956866) is (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid is O=C(O)CCC/C=C\[C@H]1CC=CC[C@@H]1CNCc1ccc(Cl)cc1F.
What is the InChIKey of (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
The InChIKey is LRKQLZIGVIOBBY-PWHWIJELSA-N. The full InChI is InChI=1S/C20H25ClFNO2/c21-18-11-10-17(19(22)12-18)14-23-13-16-8-5-4-7-15(16)6-2-1-3-9-20(24)25/h2,4-6,10-12,15-16,23H,1,3,7-9,13-14H2,(H,24,25)/b6-2-/t15-,16+/m0/s1.
What are the key properties of (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
(Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid has a molecular weight of 365.88 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,6S)-6-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid is sourced from PubChem (CID 59956866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).