(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine

C12H16F4N2 — CID 90434015

IUPAC(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine
SMILESNC1CCC(C(F)(F)F)=C[C@H]1C1C=CC(CF)N1
InChIInChI=1S/C12H16F4N2/c13-6-8-2-4-11(18-8)9-5-7(12(14,15)16)1-3-10(9)17/h2,4-5,8-11,18H,1,3,6,17H2/t8?,9-,10?,11?/m1/s1
InChIKeyQUGLOIBNJOSONA-XJPQQVLCSA-N
MW264.27 g/mol
LogP2.08
Rot. Bonds2

About (2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine

(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine (PubChem CID 90434015) has the molecular formula C12H16F4N2 and a molecular weight of 264.27 g/mol. Its IUPAC name is (2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine
PubChem CID90434015
Molecular FormulaC12H16F4N2
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine
SMILESNC1CCC(C(F)(F)F)=C[C@H]1C1C=CC(CF)N1
InChIInChI=1S/C12H16F4N2/c13-6-8-2-4-11(18-8)9-5-7(12(14,15)16)1-3-10(9)17/h2,4-5,8-11,18H,1,3,6,17H2/t8?,9-,10?,11?/m1/s1
InChIKeyQUGLOIBNJOSONA-XJPQQVLCSA-N
XLogP2.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine?
The IUPAC name of (2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine (CID 90434015) is (2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine.
What is the SMILES notation for (2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine?
The canonical SMILES for (2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine is NC1CCC(C(F)(F)F)=C[C@H]1C1C=CC(CF)N1.
What is the InChIKey of (2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine?
The InChIKey is QUGLOIBNJOSONA-XJPQQVLCSA-N. The full InChI is InChI=1S/C12H16F4N2/c13-6-8-2-4-11(18-8)9-5-7(12(14,15)16)1-3-10(9)17/h2,4-5,8-11,18H,1,3,6,17H2/t8?,9-,10?,11?/m1/s1.
What are the key properties of (2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine?
(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine has a molecular weight of 264.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 90434015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).