N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine

C14H22FN — CID 143840130

IUPACN-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine
SMILESCCN(CC)CC1=C/C(F)=C(/C)CC/C=C\1
InChIInChI=1S/C14H22FN/c1-4-16(5-2)11-13-9-7-6-8-12(3)14(15)10-13/h7,9-10H,4-6,8,11H2,1-3H3/b9-7-,13-10+,14-12+
InChIKeyYBLYQLRBXZDOMX-KMDJKCLQSA-N
MW223.34 g/mol
LogP3.85
Rot. Bonds4

About N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine

N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine (PubChem CID 143840130) has the molecular formula C14H22FN and a molecular weight of 223.34 g/mol. Its IUPAC name is N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine
PubChem CID143840130
Molecular FormulaC14H22FN
Molecular Weight223.34 g/mol
Exact Mass223.17
IUPAC NameN-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine
SMILESCCN(CC)CC1=C/C(F)=C(/C)CC/C=C\1
InChIInChI=1S/C14H22FN/c1-4-16(5-2)11-13-9-7-6-8-12(3)14(15)10-13/h7,9-10H,4-6,8,11H2,1-3H3/b9-7-,13-10+,14-12+
InChIKeyYBLYQLRBXZDOMX-KMDJKCLQSA-N
XLogP3.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine (CID 143840130) is N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine is CCN(CC)CC1=C/C(F)=C(/C)CC/C=C\1.
What is the InChIKey of N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine?
The InChIKey is YBLYQLRBXZDOMX-KMDJKCLQSA-N. The full InChI is InChI=1S/C14H22FN/c1-4-16(5-2)11-13-9-7-6-8-12(3)14(15)10-13/h7,9-10H,4-6,8,11H2,1-3H3/b9-7-,13-10+,14-12+.
What are the key properties of N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine?
N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine has a molecular weight of 223.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine is sourced from PubChem (CID 143840130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).