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

C8H9Cl2FN2 — CID 77131124

IUPAC1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine
SMILESNCC(N)c1cc(Cl)cc(Cl)c1F
InChIInChI=1S/C8H9Cl2FN2/c9-4-1-5(7(13)3-12)8(11)6(10)2-4/h1-2,7H,3,12-13H2
InChIKeyYATKZGFGJUVTDE-UHFFFAOYSA-N
MW223.08 g/mol
LogP2.09
Rot. Bonds2

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

1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine (PubChem CID 77131124) has the molecular formula C8H9Cl2FN2 and a molecular weight of 223.08 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine
PubChem CID77131124
Molecular FormulaC8H9Cl2FN2
Molecular Weight223.08 g/mol
Exact Mass222.01
IUPAC Name1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine
SMILESNCC(N)c1cc(Cl)cc(Cl)c1F
InChIInChI=1S/C8H9Cl2FN2/c9-4-1-5(7(13)3-12)8(11)6(10)2-4/h1-2,7H,3,12-13H2
InChIKeyYATKZGFGJUVTDE-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_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171209181
(1R)-1-(3,5-dichloro-2-methoxyphenyl)ethane-1,2-diamine
CID 66517963
1,5-dichloro-2-fluoro-3-propan-2-ylbenzene
CID 118361843
(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethane-1,2-diamine
CID 55271248
2-amino-2-(3,5-dichloro-2-fluorophenyl)acetic acid
CID 77129186
(1S)-1-(2,3,4,5-tetrafluorophenyl)ethane-1,2-diamine
CID 66516916
(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464
(1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine
CID 66517407
1-(2-chloro-4-fluorophenyl)ethane-1,2-diamine
CID 55270283
1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 60788932
(1R)-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 66517114
(1S)-1-(2-ethyl-3,4-difluorophenyl)ethane-1,2-diamine
CID 131029109

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine?
The IUPAC name of 1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine (CID 77131124) is 1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine is NCC(N)c1cc(Cl)cc(Cl)c1F.
What is the InChIKey of 1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine?
The InChIKey is YATKZGFGJUVTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2FN2/c9-4-1-5(7(13)3-12)8(11)6(10)2-4/h1-2,7H,3,12-13H2.
What are the key properties of 1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine?
1-(3,5-dichloro-2-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-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 77131124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).