3-dodecoxy-1,1,2-trifluorobutan-1-ol

C16H31F3O2 — CID 88524929

IUPAC3-dodecoxy-1,1,2-trifluorobutan-1-ol
SMILESCCCCCCCCCCCCOC(C)C(F)C(O)(F)F
InChIInChI=1S/C16H31F3O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-14(2)15(17)16(18,19)20/h14-15,20H,3-13H2,1-2H3
InChIKeyTZYBSGJQBTUWOF-UHFFFAOYSA-N
MW312.42 g/mol
LogP5.24
Rot. Bonds14

About 3-dodecoxy-1,1,2-trifluorobutan-1-ol

3-dodecoxy-1,1,2-trifluorobutan-1-ol (PubChem CID 88524929) has the molecular formula C16H31F3O2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-dodecoxy-1,1,2-trifluorobutan-1-ol.

Molecular Properties

Compound Name3-dodecoxy-1,1,2-trifluorobutan-1-ol
PubChem CID88524929
Molecular FormulaC16H31F3O2
Molecular Weight312.42 g/mol
Exact Mass312.23
IUPAC Name3-dodecoxy-1,1,2-trifluorobutan-1-ol
SMILESCCCCCCCCCCCCOC(C)C(F)C(O)(F)F
InChIInChI=1S/C16H31F3O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-14(2)15(17)16(18,19)20/h14-15,20H,3-13H2,1-2H3
InChIKeyTZYBSGJQBTUWOF-UHFFFAOYSA-N
XLogP5.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,2,2-tetrafluoroethoxy)hexane
CID 152744649
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
1-(1-fluoroethoxy)tridecane
CID 175410550
1-(difluoromethoxy)decane
CID 14400535
1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane
CID 141447005
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
1-heptacontoxyethanol
CID 169098461
2-octoxypentan-3-amine
CID 43127877
3-pentoxybutan-2-amine
CID 61352378
1-pentoxyethanol
CID 19598527
icosoxymethanediol
CID 175975847
1-(1-fluorobutoxy)heptane
CID 87417089

Frequently Asked Questions

What is the IUPAC name of 3-dodecoxy-1,1,2-trifluorobutan-1-ol?
The IUPAC name of 3-dodecoxy-1,1,2-trifluorobutan-1-ol (CID 88524929) is 3-dodecoxy-1,1,2-trifluorobutan-1-ol.
What is the SMILES notation for 3-dodecoxy-1,1,2-trifluorobutan-1-ol?
The canonical SMILES for 3-dodecoxy-1,1,2-trifluorobutan-1-ol is CCCCCCCCCCCCOC(C)C(F)C(O)(F)F.
What is the InChIKey of 3-dodecoxy-1,1,2-trifluorobutan-1-ol?
The InChIKey is TZYBSGJQBTUWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-14(2)15(17)16(18,19)20/h14-15,20H,3-13H2,1-2H3.
What are the key properties of 3-dodecoxy-1,1,2-trifluorobutan-1-ol?
3-dodecoxy-1,1,2-trifluorobutan-1-ol has a molecular weight of 312.42 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxy-1,1,2-trifluorobutan-1-ol is sourced from PubChem (CID 88524929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).