(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine

C8H9Cl2FN2 — CID 130692629

IUPAC(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C8H9Cl2FN2/c9-4-1-2-5(10)8(11)7(4)6(13)3-12/h1-2,6H,3,12-13H2/t6-/m1/s1
InChIKeyWXEUIFLUCUGJHE-ZCFIWIBFSA-N
MW223.08 g/mol
LogP2.09
Rot. Bonds2

About (1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine

(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine (PubChem CID 130692629) has the molecular formula C8H9Cl2FN2 and a molecular weight of 223.08 g/mol. Its IUPAC name is (1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
PubChem CID130692629
Molecular FormulaC8H9Cl2FN2
Molecular Weight223.08 g/mol
Exact Mass222.01
IUPAC Name(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C8H9Cl2FN2/c9-4-1-2-5(10)8(11)7(4)6(13)3-12/h1-2,6H,3,12-13H2/t6-/m1/s1
InChIKeyWXEUIFLUCUGJHE-ZCFIWIBFSA-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

(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171215618
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171235270
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine
CID 130707442
(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
CID 130714145
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171235268
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
CID 171235289
3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
CID 131010003
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171215629
(1R)-1-(2,6-dichlorophenyl)ethane-1,2-diamine;hydrochloride
CID 171217423
(1R)-1-(3-chloro-2,6-difluorophenyl)propan-1-amine
CID 130713439

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine (CID 130692629) is (1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine is NC[C@@H](N)c1c(Cl)ccc(Cl)c1F.
What is the InChIKey of (1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine?
The InChIKey is WXEUIFLUCUGJHE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H9Cl2FN2/c9-4-1-2-5(10)8(11)7(4)6(13)3-12/h1-2,6H,3,12-13H2/t6-/m1/s1.
What are the key properties of (1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine?
(1S)-1-(3,6-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 (1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 130692629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).