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

C12H14ClF3N2 — CID 171225086

IUPAC(1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1cccc2[nH]ccc12
InChIInChI=1S/C12H13F3N2.ClH/c13-12(14,15)6-4-10(16)8-2-1-3-11-9(8)5-7-17-11;/h1-3,5,7,10,17H,4,6,16H2;1H/t10-;/m0./s1
InChIKeyHIQRMUQHTGUIES-PPHPATTJSA-N
MW278.71 g/mol
LogP3.93
Rot. Bonds3

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

(1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride (PubChem CID 171225086) has the molecular formula C12H14ClF3N2 and a molecular weight of 278.71 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride
PubChem CID171225086
Molecular FormulaC12H14ClF3N2
Molecular Weight278.71 g/mol
Exact Mass278.08
IUPAC Name(1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1cccc2[nH]ccc12
InChIInChI=1S/C12H13F3N2.ClH/c13-12(14,15)6-4-10(16)8-2-1-3-11-9(8)5-7-17-11;/h1-3,5,7,10,17H,4,6,16H2;1H/t10-;/m0./s1
InChIKeyHIQRMUQHTGUIES-PPHPATTJSA-N
XLogP3.93
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-3,3,3-trifluoro-1-(1H-indol-4-yl)propan-1-amine
CID 131385428
(1R)-2-fluoro-1-(1H-indol-4-yl)ethanamine
CID 130708711
(1R)-1-(1H-indol-4-yl)pentane-1,5-diamine;hydrochloride
CID 171205497
2-amino-2-(1H-indol-4-yl)ethanol
CID 55282534
(4R)-4-amino-4-(1H-indol-4-yl)butan-1-ol
CID 171205537
(1S)-3,3-difluoro-1-(1H-indol-4-yl)propan-1-amine
CID 131619295
(1S)-2-cyclopropyl-1-(1H-indol-4-yl)ethanamine
CID 171225082
(2R,3R)-3-amino-1,1,1-trifluoro-3-(1H-indol-4-yl)propan-2-ol
CID 171262562
(3R)-3-amino-3-(1H-indol-4-yl)-2,2-dimethylpropan-1-ol
CID 131399130
(1R)-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171204140
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619
(1S)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224120

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride (CID 171225086) is (1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1cccc2[nH]ccc12.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride?
The InChIKey is HIQRMUQHTGUIES-PPHPATTJSA-N. The full InChI is InChI=1S/C12H13F3N2.ClH/c13-12(14,15)6-4-10(16)8-2-1-3-11-9(8)5-7-17-11;/h1-3,5,7,10,17H,4,6,16H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride?
(1S)-4,4,4-trifluoro-1-(1H-indol-4-yl)butan-1-amine;hydrochloride has a molecular weight of 278.71 g/mol, XLogP of 3.93, 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-indol-4-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171225086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).