3-chlorobutyl(trifluoro)boranuide

C4H8BClF3- — CID 55266108

IUPAC3-chlorobutyl(trifluoro)boranuide
SMILESCC(Cl)CC[B-](F)(F)F
InChIInChI=1S/C4H8BClF3/c1-4(6)2-3-5(7,8)9/h4H,2-3H2,1H3/q-1
InChIKeyACJYNDRCQMBMCL-UHFFFAOYSA-N
MW159.37 g/mol
LogP2.85
Rot. Bonds3

About 3-chlorobutyl(trifluoro)boranuide

3-chlorobutyl(trifluoro)boranuide (PubChem CID 55266108) has the molecular formula C4H8BClF3- and a molecular weight of 159.37 g/mol. Its IUPAC name is 3-chlorobutyl(trifluoro)boranuide.

Molecular Properties

Compound Name3-chlorobutyl(trifluoro)boranuide
PubChem CID55266108
Molecular FormulaC4H8BClF3-
Molecular Weight159.37 g/mol
Exact Mass159.04
IUPAC Name3-chlorobutyl(trifluoro)boranuide
SMILESCC(Cl)CC[B-](F)(F)F
InChIInChI=1S/C4H8BClF3/c1-4(6)2-3-5(7,8)9/h4H,2-3H2,1H3/q-1
InChIKeyACJYNDRCQMBMCL-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-chlorobutyl(trifluoro)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5,6,9-tetrachlorodecane
CID 86195617
2-chloro-9-methyldecane
CID 174557182
chloro-(3-chlorobutyl)-dimethylsilane
CID 22227198
2,5-dichlorooctane
CID 56987607
dichloro(2,8-dichlorononan-5-yl)silane
CID 158300528
2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride
CID 3025277
4-chloro-1-(trifluoromethylsulfanyl)pentane
CID 116617359
(4S)-7-chloro-1-fluoro-4-iodooctane
CID 138749485
azane;2-chloropentadecane
CID 88746937
3-chloro-1-methylsulfonylbutane
CID 14169981
3-chloro-N-ethylbutan-1-amine
CID 65024849
(7S)-7-chlorooctan-1-ol
CID 139766875

Frequently Asked Questions

What is the IUPAC name of 3-chlorobutyl(trifluoro)boranuide?
The IUPAC name of 3-chlorobutyl(trifluoro)boranuide (CID 55266108) is 3-chlorobutyl(trifluoro)boranuide.
What is the SMILES notation for 3-chlorobutyl(trifluoro)boranuide?
The canonical SMILES for 3-chlorobutyl(trifluoro)boranuide is CC(Cl)CC[B-](F)(F)F.
What is the InChIKey of 3-chlorobutyl(trifluoro)boranuide?
The InChIKey is ACJYNDRCQMBMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BClF3/c1-4(6)2-3-5(7,8)9/h4H,2-3H2,1H3/q-1.
What are the key properties of 3-chlorobutyl(trifluoro)boranuide?
3-chlorobutyl(trifluoro)boranuide has a molecular weight of 159.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobutyl(trifluoro)boranuide is sourced from PubChem (CID 55266108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).