cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine

C6H10Cl2F2N2 — CID 59603992

IUPACcis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine
SMILESFC1(F)CCC[C@H](NCl)[C@H]1NCl
InChIInChI=1S/C6H10Cl2F2N2/c7-11-4-2-1-3-6(9,10)5(4)12-8/h4-5,11-12H,1-3H2/t4-,5+/m0/s1
InChIKeyKDRPJBOCSFYPPI-CRCLSJGQSA-N
MW219.06 g/mol
LogP2.03
Rot. Bonds2

About cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine

cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine (PubChem CID 59603992) has the molecular formula C6H10Cl2F2N2 and a molecular weight of 219.06 g/mol. Its IUPAC name is cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine
PubChem CID59603992
Molecular FormulaC6H10Cl2F2N2
Molecular Weight219.06 g/mol
Exact Mass218.02
IUPAC Namecis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine
SMILESFC1(F)CCC[C@H](NCl)[C@H]1NCl
InChIInChI=1S/C6H10Cl2F2N2/c7-11-4-2-1-3-6(9,10)5(4)12-8/h4-5,11-12H,1-3H2/t4-,5+/m0/s1
InChIKeyKDRPJBOCSFYPPI-CRCLSJGQSA-N
XLogP2.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.06
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine?
The IUPAC name of cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine (CID 59603992) is cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine?
The canonical SMILES for cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine is FC1(F)CCC[C@H](NCl)[C@H]1NCl.
What is the InChIKey of cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine?
The InChIKey is KDRPJBOCSFYPPI-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H10Cl2F2N2/c7-11-4-2-1-3-6(9,10)5(4)12-8/h4-5,11-12H,1-3H2/t4-,5+/m0/s1.
What are the key properties of cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine?
cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine has a molecular weight of 219.06 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-N,2-N-dichloro-3,3-difluorocyclohexane-1,2-diamine is sourced from PubChem (CID 59603992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).