(Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine

C17H27FN2 — CID 177351414

IUPAC(Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine
SMILESCC/N=C(C)/C(F)=C(\CC)C1=CC2CC1N(C(C)C)C2
InChIInChI=1S/C17H27FN2/c1-6-14(17(18)12(5)19-7-2)15-8-13-9-16(15)20(10-13)11(3)4/h8,11,13,16H,6-7,9-10H2,1-5H3/b17-14-,19-12+
InChIKeyDQJUJHGCAAJSLA-ZRKCKGAESA-N
MW278.42 g/mol
LogP4.14
Rot. Bonds5

About (Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine

(Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine (PubChem CID 177351414) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is (Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine.

Molecular Properties

Compound Name(Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine
PubChem CID177351414
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC Name(Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine
SMILESCC/N=C(C)/C(F)=C(\CC)C1=CC2CC1N(C(C)C)C2
InChIInChI=1S/C17H27FN2/c1-6-14(17(18)12(5)19-7-2)15-8-13-9-16(15)20(10-13)11(3)4/h8,11,13,16H,6-7,9-10H2,1-5H3/b17-14-,19-12+
InChIKeyDQJUJHGCAAJSLA-ZRKCKGAESA-N
XLogP4.14
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrol-3-yl]-1,5-dimethyl-2,5-dihydropyrrole
CID 123531490
N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine
CID 139378441
(Z)-N-ethyl-1-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-5-yl)but-2-en-1-imine
CID 177350383
(Z)-3-(2-azabicyclo[2.2.1]hept-5-en-6-yl)-N-ethylpent-3-en-2-imine;ethane
CID 177350749
(Z)-3-(2-azabicyclo[2.2.1]hept-5-en-6-yl)-N-ethylpent-3-en-2-imine
CID 177350750

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine?
The IUPAC name of (Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine (CID 177351414) is (Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine.
What is the SMILES notation for (Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine?
The canonical SMILES for (Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine is CC/N=C(C)/C(F)=C(\CC)C1=CC2CC1N(C(C)C)C2.
What is the InChIKey of (Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine?
The InChIKey is DQJUJHGCAAJSLA-ZRKCKGAESA-N. The full InChI is InChI=1S/C17H27FN2/c1-6-14(17(18)12(5)19-7-2)15-8-13-9-16(15)20(10-13)11(3)4/h8,11,13,16H,6-7,9-10H2,1-5H3/b17-14-,19-12+.
What are the key properties of (Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine?
(Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine has a molecular weight of 278.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethyl-3-fluoro-4-(2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-6-yl)hex-3-en-2-imine is sourced from PubChem (CID 177351414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).