4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine

C16H28FN5 — CID 177355020

IUPAC4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine
SMILESCC1(N)CNCCC1N1CCN(C2=C(F)C=C(N)CC2)CC1
InChIInChI=1S/C16H28FN5/c1-16(19)11-20-5-4-15(16)22-8-6-21(7-9-22)14-3-2-12(18)10-13(14)17/h10,15,20H,2-9,11,18-19H2,1H3
InChIKeyIBGXNGXIFOOVTP-UHFFFAOYSA-N
MW309.43 g/mol
LogP0.50
Rot. Bonds2

About 4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine

4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine (PubChem CID 177355020) has the molecular formula C16H28FN5 and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine.

Molecular Properties

Compound Name4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine
PubChem CID177355020
Molecular FormulaC16H28FN5
Molecular Weight309.43 g/mol
Exact Mass309.23
IUPAC Name4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine
SMILESCC1(N)CNCCC1N1CCN(C2=C(F)C=C(N)CC2)CC1
InChIInChI=1S/C16H28FN5/c1-16(19)11-20-5-4-15(16)22-8-6-21(7-9-22)14-3-2-12(18)10-13(14)17/h10,15,20H,2-9,11,18-19H2,1H3
InChIKeyIBGXNGXIFOOVTP-UHFFFAOYSA-N
XLogP0.50
TPSA70.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine?
The IUPAC name of 4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine (CID 177355020) is 4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine.
What is the SMILES notation for 4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine?
The canonical SMILES for 4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine is CC1(N)CNCCC1N1CCN(C2=C(F)C=C(N)CC2)CC1.
What is the InChIKey of 4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine?
The InChIKey is IBGXNGXIFOOVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FN5/c1-16(19)11-20-5-4-15(16)22-8-6-21(7-9-22)14-3-2-12(18)10-13(14)17/h10,15,20H,2-9,11,18-19H2,1H3.
What are the key properties of 4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine?
4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine has a molecular weight of 309.43 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-2-fluorocyclohexa-1,3-dien-1-yl)piperazin-1-yl]-3-methylpiperidin-3-amine is sourced from PubChem (CID 177355020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).