N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine

C17H27FN2 — CID 91240405

IUPACN-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine
SMILESCC=CC1(N(C)C2C=C(F)C=CC2)CCNC(C)CC1
InChIInChI=1S/C17H27FN2/c1-4-9-17(10-8-14(2)19-12-11-17)20(3)16-7-5-6-15(18)13-16/h4-6,9,13-14,16,19H,7-8,10-12H2,1-3H3
InChIKeyMCPNCPJGEOMZHU-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.58
Rot. Bonds3

About N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine

N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine (PubChem CID 91240405) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine.

Molecular Properties

Compound NameN-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine
PubChem CID91240405
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC NameN-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine
SMILESCC=CC1(N(C)C2C=C(F)C=CC2)CCNC(C)CC1
InChIInChI=1S/C17H27FN2/c1-4-9-17(10-8-14(2)19-12-11-17)20(3)16-7-5-6-15(18)13-16/h4-6,9,13-14,16,19H,7-8,10-12H2,1-3H3
InChIKeyMCPNCPJGEOMZHU-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine?
The IUPAC name of N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine (CID 91240405) is N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine.
What is the SMILES notation for N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine?
The canonical SMILES for N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine is CC=CC1(N(C)C2C=C(F)C=CC2)CCNC(C)CC1.
What is the InChIKey of N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine?
The InChIKey is MCPNCPJGEOMZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-4-9-17(10-8-14(2)19-12-11-17)20(3)16-7-5-6-15(18)13-16/h4-6,9,13-14,16,19H,7-8,10-12H2,1-3H3.
What are the key properties of N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine?
N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine has a molecular weight of 278.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorocyclohexa-2,4-dien-1-yl)-N,7-dimethyl-4-prop-1-enylazepan-4-amine is sourced from PubChem (CID 91240405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).