(1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine

C6H6BrF3N2 — CID 131096947

IUPAC(1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(Br)c[nH]1)C(F)(F)F
InChIInChI=1S/C6H6BrF3N2/c7-3-1-4(12-2-3)5(11)6(8,9)10/h1-2,5,12H,11H2/t5-/m0/s1
InChIKeyDXLAXYCPWHCQCY-YFKPBYRVSA-N
MW243.03 g/mol
LogP2.34
Rot. Bonds1

About (1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine

(1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine (PubChem CID 131096947) has the molecular formula C6H6BrF3N2 and a molecular weight of 243.03 g/mol. Its IUPAC name is (1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine
PubChem CID131096947
Molecular FormulaC6H6BrF3N2
Molecular Weight243.03 g/mol
Exact Mass241.97
IUPAC Name(1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(Br)c[nH]1)C(F)(F)F
InChIInChI=1S/C6H6BrF3N2/c7-3-1-4(12-2-3)5(11)6(8,9)10/h1-2,5,12H,11H2/t5-/m0/s1
InChIKeyDXLAXYCPWHCQCY-YFKPBYRVSA-N
XLogP2.34
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.03
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine
CID 130692112
(1R)-1-(5-bromo-2-iodophenyl)-2,2,2-trifluoroethanamine
CID 131123838
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine
CID 66511938
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol
CID 66510459
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-dibromophenol;hydrochloride
CID 171252875
(1R)-1-(5-bromo-3-fluoro-2-pyridinyl)-2,2,2-trifluoroethanamine
CID 131053112
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-1H-pyrrole-2-carbonitrile
CID 130641793
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-bromo-3-fluorophenol
CID 66511972
1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethanamine
CID 51358639
5-(1-amino-2,2,2-trifluoroethyl)-1H-pyridin-2-one
CID 55297171
3-aminosulfanyl-5-bromo-1H-pyridin-2-one
CID 139377338

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine (CID 131096947) is (1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine is N[C@@H](c1cc(Br)c[nH]1)C(F)(F)F.
What is the InChIKey of (1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine?
The InChIKey is DXLAXYCPWHCQCY-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H6BrF3N2/c7-3-1-4(12-2-3)5(11)6(8,9)10/h1-2,5,12H,11H2/t5-/m0/s1.
What are the key properties of (1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine?
(1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine has a molecular weight of 243.03 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 131096947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).