(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride

C10H13BrClF3N2O — CID 171227585

IUPAC(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C10H12BrF3N2O.ClH/c11-6-1-2-9(17-10(12,13)14)7(5-6)8(16)3-4-15;/h1-2,5,8H,3-4,15-16H2;1H/t8-;/m0./s1
InChIKeyDYSNISXBSNUOTN-QRPNPIFTSA-N
MW349.58 g/mol
LogP3.12
Rot. Bonds4

About (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride

(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride (PubChem CID 171227585) has the molecular formula C10H13BrClF3N2O and a molecular weight of 349.58 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
PubChem CID171227585
Molecular FormulaC10H13BrClF3N2O
Molecular Weight349.58 g/mol
Exact Mass347.99
IUPAC Name(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C10H12BrF3N2O.ClH/c11-6-1-2-9(17-10(12,13)14)7(5-6)8(16)3-4-15;/h1-2,5,8H,3-4,15-16H2;1H/t8-;/m0./s1
InChIKeyDYSNISXBSNUOTN-QRPNPIFTSA-N
XLogP3.12
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.58
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208056
(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260499
(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-en-1-amine
CID 171227627
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopropylmethanamine
CID 171227615
(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol
CID 171242353
(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171226083
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine
CID 171227613
(R)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopentylmethanamine
CID 171208037
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-thiophen-2-ylmethanamine
CID 171208041

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride (CID 171227585) is (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride is Cl.NCC[C@H](N)c1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride?
The InChIKey is DYSNISXBSNUOTN-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12BrF3N2O.ClH/c11-6-1-2-9(17-10(12,13)14)7(5-6)8(16)3-4-15;/h1-2,5,8H,3-4,15-16H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride?
(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride has a molecular weight of 349.58 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171227585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).