(4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine

C12H18F2N2 — CID 163864428

IUPAC(4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine
SMILESCN1CCC(C(N)C2=CC=C(F)CC2F)C1
InChIInChI=1S/C12H18F2N2/c1-16-5-4-8(7-16)12(15)10-3-2-9(13)6-11(10)14/h2-3,8,11-12H,4-7,15H2,1H3
InChIKeyPFJXVFICCHEDOB-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.79
Rot. Bonds2

About (4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine

(4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine (PubChem CID 163864428) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound Name(4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine
PubChem CID163864428
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine
SMILESCN1CCC(C(N)C2=CC=C(F)CC2F)C1
InChIInChI=1S/C12H18F2N2/c1-16-5-4-8(7-16)12(15)10-3-2-9(13)6-11(10)14/h2-3,8,11-12H,4-7,15H2,1H3
InChIKeyPFJXVFICCHEDOB-UHFFFAOYSA-N
XLogP1.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine?
The IUPAC name of (4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine (CID 163864428) is (4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for (4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine?
The canonical SMILES for (4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine is CN1CCC(C(N)C2=CC=C(F)CC2F)C1.
What is the InChIKey of (4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine?
The InChIKey is PFJXVFICCHEDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-16-5-4-8(7-16)12(15)10-3-2-9(13)6-11(10)14/h2-3,8,11-12H,4-7,15H2,1H3.
What are the key properties of (4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine?
(4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine has a molecular weight of 228.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 163864428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).