(2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine

C18H21F3N2 — CID 90238270

IUPAC(2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
SMILESCC(NC1=CC=N[C@@H]1Cc1ccc(C(F)(F)F)cc1)C1CCC1
InChIInChI=1S/C18H21F3N2/c1-12(14-3-2-4-14)23-16-9-10-22-17(16)11-13-5-7-15(8-6-13)18(19,20)21/h5-10,12,14,17,23H,2-4,11H2,1H3/t12?,17-/m1/s1
InChIKeyYAWZSMBBAILZTI-RGUGMKFQSA-N
MW322.37 g/mol
LogP4.36
Rot. Bonds5

About (2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine

(2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine (PubChem CID 90238270) has the molecular formula C18H21F3N2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine.

Molecular Properties

Compound Name(2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
PubChem CID90238270
Molecular FormulaC18H21F3N2
Molecular Weight322.37 g/mol
Exact Mass322.17
IUPAC Name(2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
SMILESCC(NC1=CC=N[C@@H]1Cc1ccc(C(F)(F)F)cc1)C1CCC1
InChIInChI=1S/C18H21F3N2/c1-12(14-3-2-4-14)23-16-9-10-22-17(16)11-13-5-7-15(8-6-13)18(19,20)21/h5-10,12,14,17,23H,2-4,11H2,1H3/t12?,17-/m1/s1
InChIKeyYAWZSMBBAILZTI-RGUGMKFQSA-N
XLogP4.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 90238141
CID 90238141
CID 90238215
CID 90238215
CID 130183110
CID 130183110
CID 132239494
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CID 137247826
CID 137247826
CID 143683318
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CID 143721879
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CID 144096659
CID 144096659

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The IUPAC name of (2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine (CID 90238270) is (2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine.
What is the SMILES notation for (2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The canonical SMILES for (2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine is CC(NC1=CC=N[C@@H]1Cc1ccc(C(F)(F)F)cc1)C1CCC1.
What is the InChIKey of (2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
The InChIKey is YAWZSMBBAILZTI-RGUGMKFQSA-N. The full InChI is InChI=1S/C18H21F3N2/c1-12(14-3-2-4-14)23-16-9-10-22-17(16)11-13-5-7-15(8-6-13)18(19,20)21/h5-10,12,14,17,23H,2-4,11H2,1H3/t12?,17-/m1/s1.
What are the key properties of (2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine?
(2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine has a molecular weight of 322.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyclobutylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine is sourced from PubChem (CID 90238270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).