(1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium

C9H21FNO+ — CID 87169930

IUPAC(1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium
SMILES[2H]C([2H])(F)C(COCCC)[N+](C)(C)C
InChIInChI=1S/C9H21FNO/c1-5-6-12-8-9(7-10)11(2,3)4/h9H,5-8H2,1-4H3/q+1/i7D2
InChIKeyRXJHVYCWIXGPRQ-RJSZUWSASA-N
MW180.28 g/mol
LogP1.46
Rot. Bonds6

About (1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium

(1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium (PubChem CID 87169930) has the molecular formula C9H21FNO+ and a molecular weight of 180.28 g/mol. Its IUPAC name is (1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium
PubChem CID87169930
Molecular FormulaC9H21FNO+
Molecular Weight180.28 g/mol
Exact Mass180.17
IUPAC Name(1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium
SMILES[2H]C([2H])(F)C(COCCC)[N+](C)(C)C
InChIInChI=1S/C9H21FNO/c1-5-6-12-8-9(7-10)11(2,3)4/h9H,5-8H2,1-4H3/q+1/i7D2
InChIKeyRXJHVYCWIXGPRQ-RJSZUWSASA-N
XLogP1.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 59269514
CID 59269514
2-fluoro-1-methoxy-3-propoxypropane
CID 177367815
3-methyl-1-propoxypentan-2-amine
CID 79446501
3-methyl-1-propoxyhexan-2-amine
CID 105008414
(2R)-1-fluoro-3-pentoxypropan-2-ol
CID 55250339
(2R,3R,4R,5S)-1,2,3,4,5,6-hexapropoxyhexane
CID 87742557
1-(2-fluoroethoxy)butan-2-ol
CID 58952834
2,3,4-trimethyl-1-propoxypentane
CID 121286105
1-propoxy-3-sulfanylpropan-2-ol
CID 21487431
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468
(1,1-difluoro-3-propoxypropan-2-yl)hydrazine
CID 105264981
N-ethyl-1,1-difluoro-3-propoxypropan-2-amine
CID 103759797

Frequently Asked Questions

What is the IUPAC name of (1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium?
The IUPAC name of (1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium (CID 87169930) is (1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium.
What is the SMILES notation for (1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium?
The canonical SMILES for (1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium is [2H]C([2H])(F)C(COCCC)[N+](C)(C)C.
What is the InChIKey of (1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium?
The InChIKey is RXJHVYCWIXGPRQ-RJSZUWSASA-N. The full InChI is InChI=1S/C9H21FNO/c1-5-6-12-8-9(7-10)11(2,3)4/h9H,5-8H2,1-4H3/q+1/i7D2.
What are the key properties of (1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium?
(1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium has a molecular weight of 180.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dideuterio-1-fluoro-3-propoxypropan-2-yl)-trimethylazanium is sourced from PubChem (CID 87169930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).