3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene

C9H11Cl5F6 — CID 159816645

IUPAC3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene
SMILESC=CC(F)(F)F.ClCCC(Cl)(Cl)Cl.FC(F)(F)CCCl
InChIInChI=1S/C3H4Cl4.C3H4ClF3.C3H3F3/c2*4-2-1-3(5,6)7;1-2-3(4,5)6/h2*1-2H2;2H,1H2
InChIKeyNLRUIMWHJWZQQQ-UHFFFAOYSA-N
MW410.44 g/mol
LogP6.90
Rot. Bonds2

About 3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene

3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene (PubChem CID 159816645) has the molecular formula C9H11Cl5F6 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene.

Molecular Properties

Compound Name3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene
PubChem CID159816645
Molecular FormulaC9H11Cl5F6
Molecular Weight410.44 g/mol
Exact Mass407.92
IUPAC Name3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene
SMILESC=CC(F)(F)F.ClCCC(Cl)(Cl)Cl.FC(F)(F)CCCl
InChIInChI=1S/C3H4Cl4.C3H4ClF3.C3H3F3/c2*4-2-1-3(5,6)7;1-2-3(4,5)6/h2*1-2H2;2H,1H2
InChIKeyNLRUIMWHJWZQQQ-UHFFFAOYSA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 90915807
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[5-chloro-3-(2-chloroethyl)pent-1-en-3-yl]-dioxido-oxo-λ5-phosphane
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6-chloro-1,1,1-trifluorohexane
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1,1,1-trichloro-6,6,6-trifluoro-3-methylhexane
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4-chloro-2,2-dimethyl-N-(3,3,3-trifluoropropyl)butan-1-amine
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2,4-dichloro-1,1,2-trifluoro-1-iodobutane
CID 102408197
chloromethyl-bis(3,3,3-trifluoropropyl)silane
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CID 88595352

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene?
The IUPAC name of 3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene (CID 159816645) is 3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene.
What is the SMILES notation for 3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene?
The canonical SMILES for 3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene is C=CC(F)(F)F.ClCCC(Cl)(Cl)Cl.FC(F)(F)CCCl.
What is the InChIKey of 3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene?
The InChIKey is NLRUIMWHJWZQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl4.C3H4ClF3.C3H3F3/c2*4-2-1-3(5,6)7;1-2-3(4,5)6/h2*1-2H2;2H,1H2.
What are the key properties of 3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene?
3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene has a molecular weight of 410.44 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1-trifluoropropane;1,1,1,3-tetrachloropropane;3,3,3-trifluoroprop-1-ene is sourced from PubChem (CID 159816645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).