(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine

C8H7ClF3N — CID 124707711

IUPAC(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine
SMILESN[C@H](CF)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C8H7ClF3N/c9-8-5(12)2-1-4(11)7(8)6(13)3-10/h1-2,6H,3,13H2/t6-/m1/s1
InChIKeyOKQACCYSNBFCDM-ZCFIWIBFSA-N
MW209.60 g/mol
LogP2.59
Rot. Bonds2

About (1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine

(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine (PubChem CID 124707711) has the molecular formula C8H7ClF3N and a molecular weight of 209.60 g/mol. Its IUPAC name is (1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine
PubChem CID124707711
Molecular FormulaC8H7ClF3N
Molecular Weight209.60 g/mol
Exact Mass209.02
IUPAC Name(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine
SMILESN[C@H](CF)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C8H7ClF3N/c9-8-5(12)2-1-4(11)7(8)6(13)3-10/h1-2,6H,3,13H2/t6-/m1/s1
InChIKeyOKQACCYSNBFCDM-ZCFIWIBFSA-N
XLogP2.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.60
LogP ≤ 52.59
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-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171228945
(1R)-1-(2-chloro-3,6-difluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171209353
(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbut-3-en-1-amine
CID 131307023
(1S)-1-(2-chloro-6-fluorophenyl)-2-fluoroethanamine
CID 124707714
(1R)-1-(4-chloro-2,6-difluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171230517
2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol
CID 130934021
(2S)-2-amino-2-(2,3-dichloro-6-fluorophenyl)ethanol
CID 130709750
1-(4-chlorophenyl)-2-fluoroethanamine
CID 83816513
(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171235224
(1R)-1-(2,3-dichloro-6-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171215588
(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209714
(1R)-1-(2,3-dichloro-6-fluorophenyl)but-3-en-1-amine
CID 130701468

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine?
The IUPAC name of (1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine (CID 124707711) is (1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine.
What is the SMILES notation for (1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine?
The canonical SMILES for (1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine is N[C@H](CF)c1c(F)ccc(F)c1Cl.
What is the InChIKey of (1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine?
The InChIKey is OKQACCYSNBFCDM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H7ClF3N/c9-8-5(12)2-1-4(11)7(8)6(13)3-10/h1-2,6H,3,13H2/t6-/m1/s1.
What are the key properties of (1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine?
(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine has a molecular weight of 209.60 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine is sourced from PubChem (CID 124707711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).