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

C20H27ClFNO2 — CID 59956794

IUPAC(Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1CCCC[C@@H]1CNCc1ccc(Cl)cc1F
InChIInChI=1S/C20H27ClFNO2/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/h2,6,10-12,15-16,23H,1,3-5,7-9,13-14H2,(H,24,25)/b6-2-/t15-,16+/m0/s1
InChIKeyWXUQZTVIZJVACG-PWHWIJELSA-N
MW367.89 g/mol
LogP5.19
Rot. Bonds9

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

(Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid (PubChem CID 59956794) has the molecular formula C20H27ClFNO2 and a molecular weight of 367.89 g/mol. Its IUPAC name is (Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid
PubChem CID59956794
Molecular FormulaC20H27ClFNO2
Molecular Weight367.89 g/mol
Exact Mass367.17
IUPAC Name(Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1CCCC[C@@H]1CNCc1ccc(Cl)cc1F
InChIInChI=1S/C20H27ClFNO2/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/h2,6,10-12,15-16,23H,1,3-5,7-9,13-14H2,(H,24,25)/b6-2-/t15-,16+/m0/s1
InChIKeyWXUQZTVIZJVACG-PWHWIJELSA-N
XLogP5.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.89
LogP ≤ 55.19
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,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid with MolForge

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Launch Full Analysis

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
N'-benzyl-N'-[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796762
3-{[(4-Chlorophenyl)acetyl]amino}-3-(4-fluorophenyl)propanoic acid
CID 2980416
Cambridge id 5768311
CID 3467742
Brl 26314
CID 133237
4-{[(2-Chlorobenzyl)amino]methyl}cyclohexanecarboxylic acid
CID 3280551
4-{[(4-Chlorophenyl)methyl]amino}butanoic acid
CID 3701510
4-{[(2-Chloro-4-fluorophenyl)methyl]amino}butanoic acid hydrochloride
CID 42935487
4-{[(4-Chlorophenyl)methyl]amino}butanoic acid hydrochloride
CID 45792014
(S)-2-(2-(4-Chlorobenzylamino)-2-oxoethyl)pent-4-enoic acid
CID 25109990
N-(4-chlorobenzyl)phenylalanine
CID 10039824

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid (CID 59956794) is (Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid is O=C(O)CCC/C=C\[C@H]1CCCC[C@@H]1CNCc1ccc(Cl)cc1F.
What is the InChIKey of (Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid?
The InChIKey is WXUQZTVIZJVACG-PWHWIJELSA-N. The full InChI is InChI=1S/C20H27ClFNO2/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/h2,6,10-12,15-16,23H,1,3-5,7-9,13-14H2,(H,24,25)/b6-2-/t15-,16+/m0/s1.
What are the key properties of (Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid?
(Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid has a molecular weight of 367.89 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,2S)-2-[[(4-chloro-2-fluorophenyl)methylamino]methyl]cyclohexyl]hex-5-enoic acid is sourced from PubChem (CID 59956794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).