CID 145483057

C13H17BF3 — CID 145483057

IUPAC—
SMILESCC[B]c1cc(C(C)CC)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17BF3/c1-4-9(3)10-6-11(13(15,16)17)8-12(7-10)14-5-2/h6-9H,4-5H2,1-3H3
InChIKeyWOCHFPPWKCKZGQ-UHFFFAOYSA-N
MW241.08 g/mol
LogP3.99
Rot. Bonds4

About CID 145483057

CID 145483057 (PubChem CID 145483057) has the molecular formula C13H17BF3 and a molecular weight of 241.08 g/mol.

Molecular Properties

Compound NameCID 145483057
PubChem CID145483057
Molecular FormulaC13H17BF3
Molecular Weight241.08 g/mol
Exact Mass241.14
IUPAC Name—
SMILESCC[B]c1cc(C(C)CC)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17BF3/c1-4-9(3)10-6-11(13(15,16)17)8-12(7-10)14-5-2/h6-9H,4-5H2,1-3H3
InChIKeyWOCHFPPWKCKZGQ-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]-3-chloro-5-(trifluoromethyl)benzene
CID 118120315
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
1-(3-bromopentan-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 79308013
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171268942
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
CID 162611871
4-butan-2-yl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 90892155
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 87395828
5-butan-2-yl-2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,3-bis(trifluoromethyl)benzene
CID 20770048
3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 173252522

Frequently Asked Questions

What is the IUPAC name of CID 145483057?
The IUPAC name of CID 145483057 (CID 145483057) is not available.
What is the SMILES notation for CID 145483057?
The canonical SMILES for CID 145483057 is CC[B]c1cc(C(C)CC)cc(C(F)(F)F)c1.
What is the InChIKey of CID 145483057?
The InChIKey is WOCHFPPWKCKZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3/c1-4-9(3)10-6-11(13(15,16)17)8-12(7-10)14-5-2/h6-9H,4-5H2,1-3H3.
What are the key properties of CID 145483057?
CID 145483057 has a molecular weight of 241.08 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145483057 is sourced from PubChem (CID 145483057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).