(3-chloro-5-methoxyphenyl)-trifluoroboranuide

C7H6BClF3O- — CID 75487777

IUPAC(3-chloro-5-methoxyphenyl)-trifluoroboranuide
SMILESCOc1cc(Cl)cc([B-](F)(F)F)c1
InChIInChI=1S/C7H6BClF3O/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3/q-1
InChIKeyPCKUROZBOGQGBV-UHFFFAOYSA-N
MW209.38 g/mol
LogP2.40
Rot. Bonds2

About (3-chloro-5-methoxyphenyl)-trifluoroboranuide

(3-chloro-5-methoxyphenyl)-trifluoroboranuide (PubChem CID 75487777) has the molecular formula C7H6BClF3O- and a molecular weight of 209.38 g/mol. Its IUPAC name is (3-chloro-5-methoxyphenyl)-trifluoroboranuide.

Molecular Properties

Compound Name(3-chloro-5-methoxyphenyl)-trifluoroboranuide
PubChem CID75487777
Molecular FormulaC7H6BClF3O-
Molecular Weight209.38 g/mol
Exact Mass209.02
IUPAC Name(3-chloro-5-methoxyphenyl)-trifluoroboranuide
SMILESCOc1cc(Cl)cc([B-](F)(F)F)c1
InChIInChI=1S/C7H6BClF3O/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3/q-1
InChIKeyPCKUROZBOGQGBV-UHFFFAOYSA-N
XLogP2.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 52.40
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

(2-chloro-3,5-dimethoxyphenyl)-trifluoroboranuide
CID 167721769
1-chloro-3-methoxy-5-methylselanylbenzene
CID 71747988
1-chloro-3-methoxy-5-methylsulfanylbenzene
CID 91881045
[3-chloro-5-(trifluoromethyl)phenyl]-trifluoroboranuide
CID 116700642
(3-chloro-5-methoxyphenyl)methanamine
CID 51063718
(2-chloro-5-methoxyphenyl)-trifluoroboranuide
CID 63675456
trifluoro-[4-(4-methoxyphenyl)phenyl]boranuide
CID 75176015
potassium (2,6-difluoro-4-methoxyphenyl)-trifluoroboranuide
CID 63675286
1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene
CID 143475817
1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene
CID 170465946
magnesium bis(3-chloro-5-methoxybenzoate)
CID 160501066
phosphane;1,3,5-trimethoxybenzene
CID 175232895

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxyphenyl)-trifluoroboranuide?
The IUPAC name of (3-chloro-5-methoxyphenyl)-trifluoroboranuide (CID 75487777) is (3-chloro-5-methoxyphenyl)-trifluoroboranuide.
What is the SMILES notation for (3-chloro-5-methoxyphenyl)-trifluoroboranuide?
The canonical SMILES for (3-chloro-5-methoxyphenyl)-trifluoroboranuide is COc1cc(Cl)cc([B-](F)(F)F)c1.
What is the InChIKey of (3-chloro-5-methoxyphenyl)-trifluoroboranuide?
The InChIKey is PCKUROZBOGQGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BClF3O/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3/q-1.
What are the key properties of (3-chloro-5-methoxyphenyl)-trifluoroboranuide?
(3-chloro-5-methoxyphenyl)-trifluoroboranuide has a molecular weight of 209.38 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxyphenyl)-trifluoroboranuide is sourced from PubChem (CID 75487777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).