(1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine

C7H9F3N2 — CID 131122522

IUPAC(1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine
SMILESCc1c[nH]cc1[C@H](N)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-4-2-12-3-5(4)6(11)7(8,9)10/h2-3,6,12H,11H2,1H3/t6-/m0/s1
InChIKeyCUGACFXGWICWCY-LURJTMIESA-N
MW178.16 g/mol
LogP1.89
Rot. Bonds1

About (1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine

(1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine (PubChem CID 131122522) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine
PubChem CID131122522
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name(1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine
SMILESCc1c[nH]cc1[C@H](N)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-4-2-12-3-5(4)6(11)7(8,9)10/h2-3,6,12H,11H2,1H3/t6-/m0/s1
InChIKeyCUGACFXGWICWCY-LURJTMIESA-N
XLogP1.89
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,2-trifluoro-1-(2,4,5-trimethylphenyl)ethanamine
CID 77128155
2,2,2-trifluoro-1-(4-methylfuran-3-yl)ethanamine
CID 126971495
(1S)-1-(2,3-dimethylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 159492909
1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 175668922
(1R)-2,2,2-trifluoro-1-(4-fluoro-2-methylphenyl)ethanamine
CID 56971906
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-5-methylphenol
CID 66511370
2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 116947211
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol
CID 66512038
2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanamine
CID 82280266
(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
CID 66511493
2,2,2-trifluoro-1-(3-fluoro-2-methylphenyl)ethanamine;hydrochloride
CID 166403152
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 56971822

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine (CID 131122522) is (1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine is Cc1c[nH]cc1[C@H](N)C(F)(F)F.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine?
The InChIKey is CUGACFXGWICWCY-LURJTMIESA-N. The full InChI is InChI=1S/C7H9F3N2/c1-4-2-12-3-5(4)6(11)7(8,9)10/h2-3,6,12H,11H2,1H3/t6-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine?
(1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine has a molecular weight of 178.16 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-(4-methyl-1H-pyrrol-3-yl)ethanamine is sourced from PubChem (CID 131122522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).