CID 173424592

C12H25BF3O — CID 173424592

IUPAC—
SMILESC1CCC(OC2CCCCC2)CC1.F.F.F.[B]
InChIInChI=1S/C12H22O.B.3FH/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;;/h11-12H,1-10H2;;3*1H
InChIKeyPJYNFMQDJVDOEY-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.75
Rot. Bonds2

About CID 173424592

CID 173424592 (PubChem CID 173424592) has the molecular formula C12H25BF3O and a molecular weight of 253.14 g/mol.

Molecular Properties

Compound NameCID 173424592
PubChem CID173424592
Molecular FormulaC12H25BF3O
Molecular Weight253.14 g/mol
Exact Mass253.20
IUPAC Name—
SMILESC1CCC(OC2CCCCC2)CC1.F.F.F.[B]
InChIInChI=1S/C12H22O.B.3FH/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;;/h11-12H,1-10H2;;3*1H
InChIKeyPJYNFMQDJVDOEY-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(4-cyclohexyloxycyclohexyl)oxy]cyclohexane
CID 140552812
cyclobutyloxycyclohexane
CID 89332762
cyclobutyloxycyclobutane;hydrofluoride
CID 174842144
cyclohexene;cyclohexyloxycyclohexane
CID 174935806
4-cyclohexyloxycyclohexan-1-amine
CID 19694008
cyclopropyloxycyclopropane
CID 19900876
3-cyclohexyloxycyclohexan-1-amine
CID 79464649
(4-cyclohexyloxycyclohexyl)methanamine
CID 83835102
2-cycloheptyloxyoxane
CID 11735764
(3R)-3-cyclohexyloxythiolane 1,1-dioxide
CID 7039067
3-cyclohexyloxythiolane 1,1-dioxide
CID 4585423
2-bromo-1-cyclodecyloxy-3-cyclooctyloxycycloundecane
CID 146579613

Frequently Asked Questions

What is the IUPAC name of CID 173424592?
The IUPAC name of CID 173424592 (CID 173424592) is not available.
What is the SMILES notation for CID 173424592?
The canonical SMILES for CID 173424592 is C1CCC(OC2CCCCC2)CC1.F.F.F.[B].
What is the InChIKey of CID 173424592?
The InChIKey is PJYNFMQDJVDOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O.B.3FH/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;;/h11-12H,1-10H2;;3*1H.
What are the key properties of CID 173424592?
CID 173424592 has a molecular weight of 253.14 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173424592 is sourced from PubChem (CID 173424592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).