(1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride

C8H12ClF3N2 — CID 171221235

IUPAC(1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1ccc[nH]1
InChIInChI=1S/C8H11F3N2.ClH/c9-8(10,11)4-3-6(12)7-2-1-5-13-7;/h1-2,5-6,13H,3-4,12H2;1H/t6-;/m0./s1
InChIKeyNNTAEENMJNJGNA-RGMNGODLSA-N
MW228.65 g/mol
LogP2.78
Rot. Bonds3

About (1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride

(1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride (PubChem CID 171221235) has the molecular formula C8H12ClF3N2 and a molecular weight of 228.65 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride
PubChem CID171221235
Molecular FormulaC8H12ClF3N2
Molecular Weight228.65 g/mol
Exact Mass228.06
IUPAC Name(1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1ccc[nH]1
InChIInChI=1S/C8H11F3N2.ClH/c9-8(10,11)4-3-6(12)7-2-1-5-13-7;/h1-2,5-6,13H,3-4,12H2;1H/t6-;/m0./s1
InChIKeyNNTAEENMJNJGNA-RGMNGODLSA-N
XLogP2.78
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(1H-pyrrol-2-yl)butan-1-amine
CID 96637438
(1R)-1-(1H-pyrrol-2-yl)pentane-1,5-diamine;hydrochloride
CID 171201685
(4S)-4-amino-4-(1H-pyrrol-2-yl)butan-1-ol;hydrochloride
CID 171221255
(1R)-1-(1H-pyrrol-2-yl)ethane-1,2-diamine;hydrochloride
CID 171201680
(1S)-1-(1H-pyrrol-2-yl)hexan-1-amine;hydrochloride
CID 171221230
1-(1H-pyrrol-2-yl)ethane-1,2-diamine
CID 55293480
3-piperazin-1-yl-1-(1H-pyrrol-2-yl)propan-1-amine
CID 116939912
(1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride
CID 171225086
(2S)-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propan-1-amine
CID 34364265
3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propan-1-amine
CID 2740805
(1R)-1-(1H-pyrrol-2-yl)but-3-en-1-amine
CID 55292248
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride (CID 171221235) is (1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1ccc[nH]1.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride?
The InChIKey is NNTAEENMJNJGNA-RGMNGODLSA-N. The full InChI is InChI=1S/C8H11F3N2.ClH/c9-8(10,11)4-3-6(12)7-2-1-5-13-7;/h1-2,5-6,13H,3-4,12H2;1H/t6-;/m0./s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride?
(1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride has a molecular weight of 228.65 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-(1H-pyrrol-2-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171221235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).