4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile

C7H6F3N3 — CID 130641793

IUPAC4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc([C@@H](N)C(F)(F)F)c[nH]1
InChIInChI=1S/C7H6F3N3/c8-7(9,10)6(12)4-1-5(2-11)13-3-4/h1,3,6,13H,12H2/t6-/m1/s1
InChIKeyIQWUMSBBDWFSAE-ZCFIWIBFSA-N
MW189.14 g/mol
LogP1.45
Rot. Bonds1

About 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile

4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile (PubChem CID 130641793) has the molecular formula C7H6F3N3 and a molecular weight of 189.14 g/mol. Its IUPAC name is 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile
PubChem CID130641793
Molecular FormulaC7H6F3N3
Molecular Weight189.14 g/mol
Exact Mass189.05
IUPAC Name4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc([C@@H](N)C(F)(F)F)c[nH]1
InChIInChI=1S/C7H6F3N3/c8-7(9,10)6(12)4-1-5(2-11)13-3-4/h1,3,6,13H,12H2/t6-/m1/s1
InChIKeyIQWUMSBBDWFSAE-ZCFIWIBFSA-N
XLogP1.45
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-amino-3-hydroxypropyl]-1H-pyrrole-2-carbonitrile
CID 131031111
5-(1-amino-2,2,2-trifluoroethyl)-1H-pyridin-2-one
CID 55297171
2,2,2-trifluoro-1-(1H-pyrazol-4-yl)ethanamine
CID 118212236
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971921
(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971920
4-(4-tert-butylphenyl)-1H-pyrrole-2-carbonitrile
CID 117001400
(1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine
CID 131096947
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine;hydrochloride
CID 171248276
(1R)-2,2,2-trifluoro-1-(1H-indol-6-yl)ethanamine
CID 66510965
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile
CID 66510993
(1S)-2,2,2-trifluoro-1-(1H-indol-6-yl)ethanamine;hydrochloride
CID 171248192
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzonitrile;hydrochloride
CID 162309012

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile (CID 130641793) is 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile is N#Cc1cc([C@@H](N)C(F)(F)F)c[nH]1.
What is the InChIKey of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is IQWUMSBBDWFSAE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H6F3N3/c8-7(9,10)6(12)4-1-5(2-11)13-3-4/h1,3,6,13H,12H2/t6-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile?
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 189.14 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 130641793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).