(1R)-1-butoxy-2,2,2-trifluoroethanol

C6H11F3O2 — CID 102316577

IUPAC(1R)-1-butoxy-2,2,2-trifluoroethanol
SMILESCCCCO[C@@H](O)C(F)(F)F
InChIInChI=1S/C6H11F3O2/c1-2-3-4-11-5(10)6(7,8)9/h5,10H,2-4H2,1H3/t5-/m1/s1
InChIKeyCIXBGHAXHMXDFC-RXMQYKEDSA-N
MW172.15 g/mol
LogP1.68
Rot. Bonds4

About (1R)-1-butoxy-2,2,2-trifluoroethanol

(1R)-1-butoxy-2,2,2-trifluoroethanol (PubChem CID 102316577) has the molecular formula C6H11F3O2 and a molecular weight of 172.15 g/mol. Its IUPAC name is (1R)-1-butoxy-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1R)-1-butoxy-2,2,2-trifluoroethanol
PubChem CID102316577
Molecular FormulaC6H11F3O2
Molecular Weight172.15 g/mol
Exact Mass172.07
IUPAC Name(1R)-1-butoxy-2,2,2-trifluoroethanol
SMILESCCCCO[C@@H](O)C(F)(F)F
InChIInChI=1S/C6H11F3O2/c1-2-3-4-11-5(10)6(7,8)9/h5,10H,2-4H2,1H3/t5-/m1/s1
InChIKeyCIXBGHAXHMXDFC-RXMQYKEDSA-N
XLogP1.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-2,2-difluoro-3-iodopropan-1-ol
CID 167313446
1-ethoxy-2,2,2-trifluoroethanol
CID 9897
1-(1,2,2,2-tetrafluoroethoxy)hexane
CID 152744649
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
butyl 3,3,3-trifluoro-2-hexoxypropanoate
CID 22913455
3,3,3-trifluoro-2-hexoxypropanoic acid
CID 22913377
4,4,4-trifluoro-3-heptoxybutan-1-ol
CID 19905066
butyl 3,3,3-trifluoro-2-propoxypropanoate
CID 22913450
1-(2,3-dibromo-1-butoxy-2-fluoropropoxy)butane
CID 15600788
1-[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]oxyheptane
CID 146488162
1-pentoxyethanol
CID 19598527
1-(2,2-difluoroethoxy)-2,2,2-trifluoroethanol
CID 57236959

Frequently Asked Questions

What is the IUPAC name of (1R)-1-butoxy-2,2,2-trifluoroethanol?
The IUPAC name of (1R)-1-butoxy-2,2,2-trifluoroethanol (CID 102316577) is (1R)-1-butoxy-2,2,2-trifluoroethanol.
What is the SMILES notation for (1R)-1-butoxy-2,2,2-trifluoroethanol?
The canonical SMILES for (1R)-1-butoxy-2,2,2-trifluoroethanol is CCCCO[C@@H](O)C(F)(F)F.
What is the InChIKey of (1R)-1-butoxy-2,2,2-trifluoroethanol?
The InChIKey is CIXBGHAXHMXDFC-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11F3O2/c1-2-3-4-11-5(10)6(7,8)9/h5,10H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of (1R)-1-butoxy-2,2,2-trifluoroethanol?
(1R)-1-butoxy-2,2,2-trifluoroethanol has a molecular weight of 172.15 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-butoxy-2,2,2-trifluoroethanol is sourced from PubChem (CID 102316577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).