1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine

C13H23FN2 — CID 129313214

IUPAC1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine
SMILESCCN(C)CC1C=CC(CC(N)CF)=CC1
InChIInChI=1S/C13H23FN2/c1-3-16(2)10-12-6-4-11(5-7-12)8-13(15)9-14/h4-6,12-13H,3,7-10,15H2,1-2H3
InChIKeyVGGGEPQRRYRMTF-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.13
Rot. Bonds6

About 1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine

1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine (PubChem CID 129313214) has the molecular formula C13H23FN2 and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine.

Molecular Properties

Compound Name1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine
PubChem CID129313214
Molecular FormulaC13H23FN2
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC Name1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine
SMILESCCN(C)CC1C=CC(CC(N)CF)=CC1
InChIInChI=1S/C13H23FN2/c1-3-16(2)10-12-6-4-11(5-7-12)8-13(15)9-14/h4-6,12-13H,3,7-10,15H2,1-2H3
InChIKeyVGGGEPQRRYRMTF-UHFFFAOYSA-N
XLogP2.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine?
The IUPAC name of 1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine (CID 129313214) is 1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine.
What is the SMILES notation for 1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine?
The canonical SMILES for 1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine is CCN(C)CC1C=CC(CC(N)CF)=CC1.
What is the InChIKey of 1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine?
The InChIKey is VGGGEPQRRYRMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2/c1-3-16(2)10-12-6-4-11(5-7-12)8-13(15)9-14/h4-6,12-13H,3,7-10,15H2,1-2H3.
What are the key properties of 1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine?
1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine has a molecular weight of 226.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine is sourced from PubChem (CID 129313214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).