(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride

C8H8Cl3F2N — CID 171215618

IUPAC(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
SMILESCl.N[C@H](CF)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C8H7Cl2F2N.ClH/c9-4-1-2-5(10)8(12)7(4)6(13)3-11;/h1-2,6H,3,13H2;1H/t6-;/m1./s1
InChIKeySWOUOHQSBLMJIZ-FYZOBXCZSA-N
MW262.51 g/mol
LogP3.52
Rot. Bonds2

About (1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride

(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride (PubChem CID 171215618) has the molecular formula C8H8Cl3F2N and a molecular weight of 262.51 g/mol. Its IUPAC name is (1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
PubChem CID171215618
Molecular FormulaC8H8Cl3F2N
Molecular Weight262.51 g/mol
Exact Mass260.97
IUPAC Name(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
SMILESCl.N[C@H](CF)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C8H7Cl2F2N.ClH/c9-4-1-2-5(10)8(12)7(4)6(13)3-11;/h1-2,6H,3,13H2;1H/t6-;/m1./s1
InChIKeySWOUOHQSBLMJIZ-FYZOBXCZSA-N
XLogP3.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 130692629
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171235270
(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171235268
(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171215629
(1S)-1-(3,6-dichloro-2-fluorophenyl)-4-methylpentan-1-amine
CID 171235289
(1R)-1-(3,6-dichloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171215638
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine
CID 130707442
methyl (3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171251582
ethyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171235294
(1S)-1-(2-chloro-6-fluorophenyl)-2-fluoroethanamine
CID 124707714
(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)-2-fluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride (CID 171215618) is (1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride is Cl.N[C@H](CF)c1c(Cl)ccc(Cl)c1F.
What is the InChIKey of (1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride?
The InChIKey is SWOUOHQSBLMJIZ-FYZOBXCZSA-N. The full InChI is InChI=1S/C8H7Cl2F2N.ClH/c9-4-1-2-5(10)8(12)7(4)6(13)3-11;/h1-2,6H,3,13H2;1H/t6-;/m1./s1.
What are the key properties of (1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride?
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride has a molecular weight of 262.51 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride is sourced from PubChem (CID 171215618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).