(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine

C8H6Cl2F3N — CID 130707442

IUPAC(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine
SMILESN[C@@H](c1c(Cl)ccc(Cl)c1F)C(F)F
InChIInChI=1S/C8H6Cl2F3N/c9-3-1-2-4(10)6(11)5(3)7(14)8(12)13/h1-2,7-8H,14H2/t7-/m0/s1
InChIKeyKQEWOUMNKMXODH-ZETCQYMHSA-N
MW244.04 g/mol
LogP3.40
Rot. Bonds2

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

(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine (PubChem CID 130707442) has the molecular formula C8H6Cl2F3N and a molecular weight of 244.04 g/mol. Its IUPAC name is (1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine
PubChem CID130707442
Molecular FormulaC8H6Cl2F3N
Molecular Weight244.04 g/mol
Exact Mass242.98
IUPAC Name(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine
SMILESN[C@@H](c1c(Cl)ccc(Cl)c1F)C(F)F
InChIInChI=1S/C8H6Cl2F3N/c9-3-1-2-4(10)6(11)5(3)7(14)8(12)13/h1-2,7-8H,14H2/t7-/m0/s1
InChIKeyKQEWOUMNKMXODH-ZETCQYMHSA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.04
LogP ≤ 53.40
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
(1R)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243894
(2R,3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171265878
(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 131255211
(1R)-1-(2,6-dichlorophenyl)-2,2-difluoroethanamine
CID 130739555
(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2-difluoroethanamine
CID 130607724
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171215618
(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390
6-[(1R)-1-amino-2,2-difluoroethyl]-3-chloro-2-fluorophenol
CID 130667212
(1S,2R)-1-amino-1-(3,6-dichloro-2-fluorophenyl)-3-phenylpropan-2-ol
CID 171271557
2-[(1R)-1-amino-2,2-difluoroethyl]-6-chloro-3-fluorophenol;hydrochloride
CID 171255857
(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171235270

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine?
The IUPAC name of (1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine (CID 130707442) is (1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine.
What is the SMILES notation for (1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine?
The canonical SMILES for (1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine is N[C@@H](c1c(Cl)ccc(Cl)c1F)C(F)F.
What is the InChIKey of (1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine?
The InChIKey is KQEWOUMNKMXODH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6Cl2F3N/c9-3-1-2-4(10)6(11)5(3)7(14)8(12)13/h1-2,7-8H,14H2/t7-/m0/s1.
What are the key properties of (1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine?
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2,2-difluoroethanamine has a molecular weight of 244.04 g/mol, XLogP of 3.40, 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)-2,2-difluoroethanamine is sourced from PubChem (CID 130707442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).