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

C20H25BrFNO2 — CID 59956751

IUPAC(Z)-6-[(1R,6S)-6-[[(4-bromo-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(Br)cc1F
InChIInChI=1S/C20H25BrFNO2/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
InChIKeyXZFLZPCJWQDADV-PWHWIJELSA-N
MW410.33 g/mol
LogP5.07
Rot. Bonds9

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

(Z)-6-[(1R,6S)-6-[[(4-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid (PubChem CID 59956751) has the molecular formula C20H25BrFNO2 and a molecular weight of 410.33 g/mol. Its IUPAC name is (Z)-6-[(1R,6S)-6-[[(4-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,6S)-6-[[(4-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid
PubChem CID59956751
Molecular FormulaC20H25BrFNO2
Molecular Weight410.33 g/mol
Exact Mass409.11
IUPAC Name(Z)-6-[(1R,6S)-6-[[(4-bromo-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(Br)cc1F
InChIInChI=1S/C20H25BrFNO2/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
InChIKeyXZFLZPCJWQDADV-PWHWIJELSA-N
XLogP5.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.07
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,6S)-6-[[(4-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,6S)-6-[[(4-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid (CID 59956751) is (Z)-6-[(1R,6S)-6-[[(4-bromo-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-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,6S)-6-[[(4-bromo-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(Br)cc1F.
What is the InChIKey of (Z)-6-[(1R,6S)-6-[[(4-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
The InChIKey is XZFLZPCJWQDADV-PWHWIJELSA-N. The full InChI is InChI=1S/C20H25BrFNO2/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-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid?
(Z)-6-[(1R,6S)-6-[[(4-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid has a molecular weight of 410.33 g/mol, XLogP of 5.07, 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-bromo-2-fluorophenyl)methylamino]methyl]cyclohex-3-en-1-yl]hex-5-enoic acid is sourced from PubChem (CID 59956751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).