1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride

C8H11Cl2F3N2 — CID 71758657

IUPAC1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCC(N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H9F3N2.2ClH/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;;/h1-2,7H,3,12-13H2;2*1H
InChIKeyXBGNBVDTEPQWGL-UHFFFAOYSA-N
MW263.09 g/mol
LogP1.91
Rot. Bonds2

About 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride

1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride (PubChem CID 71758657) has the molecular formula C8H11Cl2F3N2 and a molecular weight of 263.09 g/mol. Its IUPAC name is 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride
PubChem CID71758657
Molecular FormulaC8H11Cl2F3N2
Molecular Weight263.09 g/mol
Exact Mass262.03
IUPAC Name1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCC(N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H9F3N2.2ClH/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;;/h1-2,7H,3,12-13H2;2*1H
InChIKeyXBGNBVDTEPQWGL-UHFFFAOYSA-N
XLogP1.91
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride
CID 171225390
(1R)-2-fluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 124707183
4-(1,2-diaminoethyl)-2,6-difluorophenol
CID 55272259
(2R)-2-amino-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
CID 171225420
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857
(1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride
CID 171225399
1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine
CID 77131117
(1S)-1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine
CID 66517409
(1R)-1-(3,4,5-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205823
(1S)-1-(4-bromo-3-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171201771
(1R)-1-(3,4,5-trifluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171205839
(1R)-1-[4-(aminomethyl)-3-fluorophenyl]ethane-1,2-diamine
CID 66516658

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride?
The IUPAC name of 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride (CID 71758657) is 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride is Cl.Cl.NCC(N)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride?
The InChIKey is XBGNBVDTEPQWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2.2ClH/c9-5-1-4(7(13)3-12)2-6(10)8(5)11;;/h1-2,7H,3,12-13H2;2*1H.
What are the key properties of 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride?
1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride has a molecular weight of 263.09 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 71758657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).