(4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine

C12H13F4N3 — CID 121433110

IUPAC(4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H13F4N3/c1-11(7-4-6(17)2-3-8(7)13)9(12(14,15)16)5-10(18)19-11/h2-4,9H,5,17H2,1H3,(H2,18,19)/t9-,11-/m1/s1
InChIKeyKHOLPIUCYYIICR-MWLCHTKSSA-N
MW275.25 g/mol
LogP2.56
Rot. Bonds1

About (4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine

(4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine (PubChem CID 121433110) has the molecular formula C12H13F4N3 and a molecular weight of 275.25 g/mol. Its IUPAC name is (4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine.

Molecular Properties

Compound Name(4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine
PubChem CID121433110
Molecular FormulaC12H13F4N3
Molecular Weight275.25 g/mol
Exact Mass275.10
IUPAC Name(4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine
SMILESC[C@]1(c2cc(N)ccc2F)N=C(N)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H13F4N3/c1-11(7-4-6(17)2-3-8(7)13)9(12(14,15)16)5-10(18)19-11/h2-4,9H,5,17H2,1H3,(H2,18,19)/t9-,11-/m1/s1
InChIKeyKHOLPIUCYYIICR-MWLCHTKSSA-N
XLogP2.56
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine?
The IUPAC name of (4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine (CID 121433110) is (4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine.
What is the SMILES notation for (4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine?
The canonical SMILES for (4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine is C[C@]1(c2cc(N)ccc2F)N=C(N)C[C@H]1C(F)(F)F.
What is the InChIKey of (4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine?
The InChIKey is KHOLPIUCYYIICR-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H13F4N3/c1-11(7-4-6(17)2-3-8(7)13)9(12(14,15)16)5-10(18)19-11/h2-4,9H,5,17H2,1H3,(H2,18,19)/t9-,11-/m1/s1.
What are the key properties of (4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine?
(4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine has a molecular weight of 275.25 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-3,4-dihydropyrrol-2-amine is sourced from PubChem (CID 121433110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).