CID 87823096

C7H4BF3O — CID 87823096

IUPAC—
SMILES[B]c1c(F)c(F)cc(OC)c1F
InChIInChI=1S/C7H4BF3O/c1-12-4-2-3(9)6(10)5(8)7(4)11/h2H,1H3
InChIKeyNRLDKQOOSUTAGS-UHFFFAOYSA-N
MW171.91 g/mol
LogP0.91
Rot. Bonds1

About CID 87823096

CID 87823096 (PubChem CID 87823096) has the molecular formula C7H4BF3O and a molecular weight of 171.91 g/mol.

Molecular Properties

Compound NameCID 87823096
PubChem CID87823096
Molecular FormulaC7H4BF3O
Molecular Weight171.91 g/mol
Exact Mass172.03
IUPAC Name—
SMILES[B]c1c(F)c(F)cc(OC)c1F
InChIInChI=1S/C7H4BF3O/c1-12-4-2-3(9)6(10)5(8)7(4)11/h2H,1H3
InChIKeyNRLDKQOOSUTAGS-UHFFFAOYSA-N
XLogP0.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.91
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 10535733
1,2-difluoro-4,5-dimethoxybenzene
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CID 130938766
(2,3,6-trifluoro-5-methoxyphenyl)methanamine
CID 117282112
2-fluoro-1,3-dimethoxy-5-methylsulfanylbenzene
CID 130925961
3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
CID 117337381
2-chloro-3,6-difluoro-4-methoxyaniline
CID 106701641
2-bromo-3,6-difluoro-4-methoxyaniline
CID 106701642
2,3,4-trifluoro-6-methoxybenzaldehyde
CID 105443995
2-methyl-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-2-amine
CID 117337721
(1S)-1-(3,4-difluoro-5-methoxyphenyl)ethanol
CID 97293354
1-(2,3,6-trifluoro-5-methoxyphenyl)cyclobutan-1-amine
CID 117333727

Frequently Asked Questions

What is the IUPAC name of CID 87823096?
The IUPAC name of CID 87823096 (CID 87823096) is not available.
What is the SMILES notation for CID 87823096?
The canonical SMILES for CID 87823096 is [B]c1c(F)c(F)cc(OC)c1F.
What is the InChIKey of CID 87823096?
The InChIKey is NRLDKQOOSUTAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BF3O/c1-12-4-2-3(9)6(10)5(8)7(4)11/h2H,1H3.
What are the key properties of CID 87823096?
CID 87823096 has a molecular weight of 171.91 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87823096 is sourced from PubChem (CID 87823096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).