4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine

C12H17FN2 — CID 170151721

IUPAC4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine
SMILESC/C(C1=C(N)CCC(F)=C1)=C1/CCCN1
InChIInChI=1S/C12H17FN2/c1-8(12-3-2-6-15-12)10-7-9(13)4-5-11(10)14/h7,15H,2-6,14H2,1H3/b12-8+
InChIKeyLBGFHJWNRMFBSS-XYOKQWHBSA-N
MW208.28 g/mol
LogP2.50
Rot. Bonds1

About 4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine

4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine (PubChem CID 170151721) has the molecular formula C12H17FN2 and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine
PubChem CID170151721
Molecular FormulaC12H17FN2
Molecular Weight208.28 g/mol
Exact Mass208.14
IUPAC Name4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine
SMILESC/C(C1=C(N)CCC(F)=C1)=C1/CCCN1
InChIInChI=1S/C12H17FN2/c1-8(12-3-2-6-15-12)10-7-9(13)4-5-11(10)14/h7,15H,2-6,14H2,1H3/b12-8+
InChIKeyLBGFHJWNRMFBSS-XYOKQWHBSA-N
XLogP2.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine (CID 170151721) is 4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine is C/C(C1=C(N)CCC(F)=C1)=C1/CCCN1.
What is the InChIKey of 4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is LBGFHJWNRMFBSS-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H17FN2/c1-8(12-3-2-6-15-12)10-7-9(13)4-5-11(10)14/h7,15H,2-6,14H2,1H3/b12-8+.
What are the key properties of 4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine?
4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 208.28 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1E)-1-pyrrolidin-2-ylideneethyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 170151721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).