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

C8H9Cl2FN2 — CID 66517407

IUPAC(1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1cc(F)cc(Cl)c1Cl
InChIInChI=1S/C8H9Cl2FN2/c9-6-2-4(11)1-5(8(6)10)7(13)3-12/h1-2,7H,3,12-13H2/t7-/m1/s1
InChIKeyNHWUFLNHVFIIFC-SSDOTTSWSA-N
MW223.08 g/mol
LogP2.09
Rot. Bonds2

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

(1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine (PubChem CID 66517407) has the molecular formula C8H9Cl2FN2 and a molecular weight of 223.08 g/mol. Its IUPAC name is (1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine
PubChem CID66517407
Molecular FormulaC8H9Cl2FN2
Molecular Weight223.08 g/mol
Exact Mass222.01
IUPAC Name(1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1cc(F)cc(Cl)c1Cl
InChIInChI=1S/C8H9Cl2FN2/c9-6-2-4(11)1-5(8(6)10)7(13)3-12/h1-2,7H,3,12-13H2/t7-/m1/s1
InChIKeyNHWUFLNHVFIIFC-SSDOTTSWSA-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

1-(2-chloro-4-fluorophenyl)ethane-1,2-diamine
CID 55270283
(1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine
CID 130782154
1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]ethane-1,2-diamine
CID 170894968
1-(3,5-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 77131124
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
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol
CID 130699524
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol;hydrochloride
CID 171257019
2-[(1R)-1-amino-2-fluoroethyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255975
(1R)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171204613
(1S)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171224187
(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine (CID 66517407) is (1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine is NC[C@@H](N)c1cc(F)cc(Cl)c1Cl.
What is the InChIKey of (1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine?
The InChIKey is NHWUFLNHVFIIFC-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H9Cl2FN2/c9-6-2-4(11)1-5(8(6)10)7(13)3-12/h1-2,7H,3,12-13H2/t7-/m1/s1.
What are the key properties of (1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine?
(1S)-1-(2,3-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 (1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 66517407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).