1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine

C8H9Cl2FN2 — CID 77131117

IUPAC1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine
SMILESNCC(N)c1cc(F)c(Cl)c(Cl)c1
InChIInChI=1S/C8H9Cl2FN2/c9-5-1-4(7(13)3-12)2-6(11)8(5)10/h1-2,7H,3,12-13H2
InChIKeyQNDZXIZXFOTHLV-UHFFFAOYSA-N
MW223.08 g/mol
LogP2.09
Rot. Bonds2

About 1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine

1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine (PubChem CID 77131117) has the molecular formula C8H9Cl2FN2 and a molecular weight of 223.08 g/mol. Its IUPAC name is 1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine
PubChem CID77131117
Molecular FormulaC8H9Cl2FN2
Molecular Weight223.08 g/mol
Exact Mass222.01
IUPAC Name1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine
SMILESNCC(N)c1cc(F)c(Cl)c(Cl)c1
InChIInChI=1S/C8H9Cl2FN2/c9-5-1-4(7(13)3-12)2-6(11)8(5)10/h1-2,7H,3,12-13H2
InChIKeyQNDZXIZXFOTHLV-UHFFFAOYSA-N
XLogP2.09
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.08
LogP ≤ 52.09
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-dichloro-5-fluorophenyl)ethane-1,2-diamine
CID 66517409
1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride
CID 71758657
4-(1,2-diaminoethyl)-2,6-difluorophenol
CID 55272259
2,6-dichloro-4-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171224788
1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 60788932
(1R)-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 66517114
(1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine
CID 66517407
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209
3-chloro-1-(3,4-dichloro-5-fluorophenyl)propane-1,2-diol
CID 171861860
(1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine
CID 66516675
(1R)-1-[4-(aminomethyl)-3-fluorophenyl]ethane-1,2-diamine
CID 66516658
(1R)-1-(4-bromo-3-chlorophenyl)ethane-1,2-diamine
CID 130673316

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine?
The IUPAC name of 1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine (CID 77131117) is 1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine is NCC(N)c1cc(F)c(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine?
The InChIKey is QNDZXIZXFOTHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2FN2/c9-5-1-4(7(13)3-12)2-6(11)8(5)10/h1-2,7H,3,12-13H2.
What are the key properties of 1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine?
1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine has a molecular weight of 223.08 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichloro-5-fluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 77131117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).