3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine

C24H31F2N3O2 — CID 163562616

IUPAC3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine
SMILESC=C(OCC)c1nccc(N)c1/C=N/CC1=CC(C)=C(OCC(C)(F)F)C(C)CC=C1
InChIInChI=1S/C24H31F2N3O2/c1-6-30-18(4)22-20(21(27)10-11-29-22)14-28-13-19-9-7-8-16(2)23(17(3)12-19)31-15-24(5,25)26/h7,9-12,14,16H,4,6,8,13,15H2,1-3,5H3,(H2,27,29)/b9-7?,19-12?,23-17?,28-14+
InChIKeyHXTZFGYPLNIIID-OVGGDPOXSA-N
MW431.53 g/mol
LogP5.56
Rot. Bonds9

About 3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine

3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine (PubChem CID 163562616) has the molecular formula C24H31F2N3O2 and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine.

Molecular Properties

Compound Name3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine
PubChem CID163562616
Molecular FormulaC24H31F2N3O2
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine
SMILESC=C(OCC)c1nccc(N)c1/C=N/CC1=CC(C)=C(OCC(C)(F)F)C(C)CC=C1
InChIInChI=1S/C24H31F2N3O2/c1-6-30-18(4)22-20(21(27)10-11-29-22)14-28-13-19-9-7-8-16(2)23(17(3)12-19)31-15-24(5,25)26/h7,9-12,14,16H,4,6,8,13,15H2,1-3,5H3,(H2,27,29)/b9-7?,19-12?,23-17?,28-14+
InChIKeyHXTZFGYPLNIIID-OVGGDPOXSA-N
XLogP5.56
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 91659015
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CID 97182182
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CID 121013056
CID 121013056
CID 134159315
CID 134159315
CID 134861247
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CID 146168849
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CID 154725601
CID 154725601
CID 162396709
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CID 164683155
CID 164683155

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine?
The IUPAC name of 3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine (CID 163562616) is 3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine.
What is the SMILES notation for 3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine?
The canonical SMILES for 3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine is C=C(OCC)c1nccc(N)c1/C=N/CC1=CC(C)=C(OCC(C)(F)F)C(C)CC=C1.
What is the InChIKey of 3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine?
The InChIKey is HXTZFGYPLNIIID-OVGGDPOXSA-N. The full InChI is InChI=1S/C24H31F2N3O2/c1-6-30-18(4)22-20(21(27)10-11-29-22)14-28-13-19-9-7-8-16(2)23(17(3)12-19)31-15-24(5,25)26/h7,9-12,14,16H,4,6,8,13,15H2,1-3,5H3,(H2,27,29)/b9-7?,19-12?,23-17?,28-14+.
What are the key properties of 3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine?
3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine has a molecular weight of 431.53 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2-difluoropropoxy)-3,5-dimethylcycloocta-1,3,7-trien-1-yl]methyliminomethyl]-2-(1-ethoxyethenyl)pyridin-4-amine is sourced from PubChem (CID 163562616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).