2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane

C4H9Cl — CID 102602370

IUPAC2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])(Cl)C([2H])([2H])[2H]
InChIInChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3/i1D3,2D3,3D2,4D
InChIKeyBSPCSKHALVHRSR-CBZKUFJVSA-N
MW101.62 g/mol
LogP2.02
Rot. Bonds3

About 2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane

2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane (PubChem CID 102602370) has the molecular formula C4H9Cl and a molecular weight of 101.62 g/mol. Its IUPAC name is 2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane.

Molecular Properties

Compound Name2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane
PubChem CID102602370
Molecular FormulaC4H9Cl
Molecular Weight101.62 g/mol
Exact Mass101.10
IUPAC Name2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])(Cl)C([2H])([2H])[2H]
InChIInChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3/i1D3,2D3,3D2,4D
InChIKeyBSPCSKHALVHRSR-CBZKUFJVSA-N
XLogP2.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.62
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2,2,3-trideuterio-4-methyl-3-(trideuteriomethyl)pentane
CID 159519461
(2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol
CID 172990148
(2S)-1,1,1,3,3-pentadeuteriobutan-2-amine
CID 171382411
1,1,2,3,3,3-hexadeuteriopropane-1,2-diol
CID 71309005
1,1,1,2-tetradeuterio-2-methylpropane
CID 148660145
1,1,1,2,2,3,3,4,4,5,5,6,7,7,7-pentadecadeuterio-6-methylheptane
CID 524592
1-amino-1,1,2,3,3,3-hexadeuteriopropan-2-ol
CID 123598986
1,1,1,2,3-pentadeuteriopentan-2-ol
CID 178022826
1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol
CID 90470954
1,1,2,2,3,3,3-heptadeuteriopropan-1-amine;hydrochloride
CID 90472115
deuterio 2,2,3,4,4,5,5,5-octadeuterio-3-(dideuteriomethyl)pentanoate
CID 162343683
1,1,1,2,4,4-hexadeuterio-2,3,3-trimethylpentane
CID 158741711

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane?
The IUPAC name of 2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane (CID 102602370) is 2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane.
What is the SMILES notation for 2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane?
The canonical SMILES for 2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane is [2H]C([2H])([2H])C([2H])([2H])C([2H])(Cl)C([2H])([2H])[2H].
What is the InChIKey of 2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane?
The InChIKey is BSPCSKHALVHRSR-CBZKUFJVSA-N. The full InChI is InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3/i1D3,2D3,3D2,4D.
What are the key properties of 2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane?
2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane has a molecular weight of 101.62 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,1,2,3,3,4,4,4-nonadeuteriobutane is sourced from PubChem (CID 102602370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).