CID 144677598

C17H10BCl2F3O2 — CID 144677598

IUPAC—
SMILES[B]c1cc(/C=C/C(c2ccc(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C17H10BCl2F3O2/c18-13-7-9(1-4-11(13)16(24)25)2-5-12(17(21,22)23)10-3-6-14(19)15(20)8-10/h1-8,12H,(H,24,25)/b5-2+
InChIKeyZNXFGQFCYASNGR-GORDUTHDSA-N
MW384.98 g/mol
LogP4.84
Rot. Bonds4

About CID 144677598

CID 144677598 (PubChem CID 144677598) has the molecular formula C17H10BCl2F3O2 and a molecular weight of 384.98 g/mol.

Molecular Properties

Compound NameCID 144677598
PubChem CID144677598
Molecular FormulaC17H10BCl2F3O2
Molecular Weight384.98 g/mol
Exact Mass384.01
IUPAC Name—
SMILES[B]c1cc(/C=C/C(c2ccc(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C17H10BCl2F3O2/c18-13-7-9(1-4-11(13)16(24)25)2-5-12(17(21,22)23)10-3-6-14(19)15(20)8-10/h1-8,12H,(H,24,25)/b5-2+
InChIKeyZNXFGQFCYASNGR-GORDUTHDSA-N
XLogP4.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.98
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 123654221
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 90216471
4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236643
1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone
CID 163546142
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478
4-[(E)-3-[4-(4-amino-2-oxopyrimidin-1-yl)-3-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid
CID 134222181
CID 123295877
CID 123295877
N-[[4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217806
1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone
CID 160893523

Frequently Asked Questions

What is the IUPAC name of CID 144677598?
The IUPAC name of CID 144677598 (CID 144677598) is not available.
What is the SMILES notation for CID 144677598?
The canonical SMILES for CID 144677598 is [B]c1cc(/C=C/C(c2ccc(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of CID 144677598?
The InChIKey is ZNXFGQFCYASNGR-GORDUTHDSA-N. The full InChI is InChI=1S/C17H10BCl2F3O2/c18-13-7-9(1-4-11(13)16(24)25)2-5-12(17(21,22)23)10-3-6-14(19)15(20)8-10/h1-8,12H,(H,24,25)/b5-2+.
What are the key properties of CID 144677598?
CID 144677598 has a molecular weight of 384.98 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144677598 is sourced from PubChem (CID 144677598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).