(2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine

C22H31BrF3N — CID 134592638

IUPAC(2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine
SMILESCCCCCC(C)C1C/C=C(Br)\C(F)=C(\F)C(NC2=CC=C(C)CC2F)C1
InChIInChI=1S/C22H31BrF3N/c1-4-5-6-7-15(3)16-9-10-17(23)21(25)22(26)20(13-16)27-19-11-8-14(2)12-18(19)24/h8,10-11,15-16,18,20,27H,4-7,9,12-13H2,1-3H3/b17-10+,22-21-
InChIKeyOMRXGRWODXEASI-BYFAHHBGSA-N
MW446.40 g/mol
LogP7.57
Rot. Bonds7

About (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine

(2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine (PubChem CID 134592638) has the molecular formula C22H31BrF3N and a molecular weight of 446.40 g/mol. Its IUPAC name is (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine.

Molecular Properties

Compound Name(2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine
PubChem CID134592638
Molecular FormulaC22H31BrF3N
Molecular Weight446.40 g/mol
Exact Mass445.16
IUPAC Name(2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine
SMILESCCCCCC(C)C1C/C=C(Br)\C(F)=C(\F)C(NC2=CC=C(C)CC2F)C1
InChIInChI=1S/C22H31BrF3N/c1-4-5-6-7-15(3)16-9-10-17(23)21(25)22(26)20(13-16)27-19-11-8-14(2)12-18(19)24/h8,10-11,15-16,18,20,27H,4-7,9,12-13H2,1-3H3/b17-10+,22-21-
InChIKeyOMRXGRWODXEASI-BYFAHHBGSA-N
XLogP7.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine?
The IUPAC name of (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine (CID 134592638) is (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine.
What is the SMILES notation for (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine?
The canonical SMILES for (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine is CCCCCC(C)C1C/C=C(Br)\C(F)=C(\F)C(NC2=CC=C(C)CC2F)C1.
What is the InChIKey of (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine?
The InChIKey is OMRXGRWODXEASI-BYFAHHBGSA-N. The full InChI is InChI=1S/C22H31BrF3N/c1-4-5-6-7-15(3)16-9-10-17(23)21(25)22(26)20(13-16)27-19-11-8-14(2)12-18(19)24/h8,10-11,15-16,18,20,27H,4-7,9,12-13H2,1-3H3/b17-10+,22-21-.
What are the key properties of (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine?
(2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine has a molecular weight of 446.40 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-bromo-2,3-difluoro-N-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-7-heptan-2-ylcycloocta-2,4-dien-1-amine is sourced from PubChem (CID 134592638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).