chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride

C20H40Cl12F6 — CID 164979507

IUPACchloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride
SMILESC=C(C)Cl.C=C(C)Cl.C=C(C)F.CC(C)(F)Cl.CC(Cl)CCl.CCCl.CCl.Cl.Cl.Cl.F.FC(F)(F)C(Cl)Cl
InChIInChI=1S/C3H6Cl2.C3H6ClF.2C3H5Cl.C3H5F.C2HCl2F3.C2H5Cl.CH3Cl.3ClH.FH/c1-3(5)2-4;1-3(2,4)5;3*1-3(2)4;3-1(4)2(5,6)7;1-2-3;1-2;;;;/h3H,2H2,1H3;1-2H3;3*1H2,2H3;1H;2H2,1H3;1H3;4*1H
InChIKeySGMCAINMKYGSBN-UHFFFAOYSA-N
MW819.96 g/mol
LogP14.66
Rot. Bonds1

About chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride

chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride (PubChem CID 164979507) has the molecular formula C20H40Cl12F6 and a molecular weight of 819.96 g/mol. Its IUPAC name is chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride.

Molecular Properties

Compound Namechloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride
PubChem CID164979507
Molecular FormulaC20H40Cl12F6
Molecular Weight819.96 g/mol
Exact Mass813.93
IUPAC Namechloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride
SMILESC=C(C)Cl.C=C(C)Cl.C=C(C)F.CC(C)(F)Cl.CC(Cl)CCl.CCCl.CCl.Cl.Cl.Cl.F.FC(F)(F)C(Cl)Cl
InChIInChI=1S/C3H6Cl2.C3H6ClF.2C3H5Cl.C3H5F.C2HCl2F3.C2H5Cl.CH3Cl.3ClH.FH/c1-3(5)2-4;1-3(2,4)5;3*1-3(2)4;3-1(4)2(5,6)7;1-2-3;1-2;;;;/h3H,2H2,1H3;1-2H3;3*1H2,2H3;1H;2H2,1H3;1H3;4*1H
InChIKeySGMCAINMKYGSBN-UHFFFAOYSA-N
XLogP14.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.96
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride?
The IUPAC name of chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride (CID 164979507) is chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride.
What is the SMILES notation for chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride?
The canonical SMILES for chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride is C=C(C)Cl.C=C(C)Cl.C=C(C)F.CC(C)(F)Cl.CC(Cl)CCl.CCCl.CCl.Cl.Cl.Cl.F.FC(F)(F)C(Cl)Cl.
What is the InChIKey of chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride?
The InChIKey is SGMCAINMKYGSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2.C3H6ClF.2C3H5Cl.C3H5F.C2HCl2F3.C2H5Cl.CH3Cl.3ClH.FH/c1-3(5)2-4;1-3(2,4)5;3*1-3(2)4;3-1(4)2(5,6)7;1-2-3;1-2;;;;/h3H,2H2,1H3;1-2H3;3*1H2,2H3;1H;2H2,1H3;1H3;4*1H.
What are the key properties of chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride?
chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride has a molecular weight of 819.96 g/mol, XLogP of 14.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;2-chloro-2-fluoropropane;chloromethane;bis(2-chloroprop-1-ene);1,2-dichloropropane;2,2-dichloro-1,1,1-trifluoroethane;2-fluoroprop-1-ene;trihydrochloride;hydrofluoride is sourced from PubChem (CID 164979507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).