4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride

C10H13BrClF3N2O — CID 171255666

IUPAC4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride
SMILESCl.NCC[C@H](N)c1cc(Br)cc(C(F)(F)F)c1O
InChIInChI=1S/C10H12BrF3N2O.ClH/c11-5-3-6(8(16)1-2-15)9(17)7(4-5)10(12,13)14;/h3-4,8,17H,1-2,15-16H2;1H/t8-;/m0./s1
InChIKeyDTDPUUQQXSBTRL-QRPNPIFTSA-N
MW349.58 g/mol
LogP2.94
Rot. Bonds3

About 4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride

4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride (PubChem CID 171255666) has the molecular formula C10H13BrClF3N2O and a molecular weight of 349.58 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride
PubChem CID171255666
Molecular FormulaC10H13BrClF3N2O
Molecular Weight349.58 g/mol
Exact Mass347.99
IUPAC Name4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride
SMILESCl.NCC[C@H](N)c1cc(Br)cc(C(F)(F)F)c1O
InChIInChI=1S/C10H12BrF3N2O.ClH/c11-5-3-6(8(16)1-2-15)9(17)7(4-5)10(12,13)14;/h3-4,8,17H,1-2,15-16H2;1H/t8-;/m0./s1
InChIKeyDTDPUUQQXSBTRL-QRPNPIFTSA-N
XLogP2.94
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
CID 171255621
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
CID 171255670
4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
CID 130792580
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-(4-aminobutan-2-yl)-4-bromo-6-tert-butylphenol
CID 117483916
methyl (2S)-2-amino-2-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171258970
2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride
CID 171257029
2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212888
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 64566197

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride (CID 171255666) is 4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride is Cl.NCC[C@H](N)c1cc(Br)cc(C(F)(F)F)c1O.
What is the InChIKey of 4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is DTDPUUQQXSBTRL-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12BrF3N2O.ClH/c11-5-3-6(8(16)1-2-15)9(17)7(4-5)10(12,13)14;/h3-4,8,17H,1-2,15-16H2;1H/t8-;/m0./s1.
What are the key properties of 4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride?
4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 349.58 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 171255666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).