1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene

C17H16ClF3 — CID 79756900

IUPAC1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene
SMILESCCCCc1ccc(C(Cl)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C17H16ClF3/c1-2-3-4-11-5-7-12(8-6-11)15(18)13-9-10-14(19)17(21)16(13)20/h5-10,15H,2-4H2,1H3
InChIKeyQBDUVZUAFIYYSV-UHFFFAOYSA-N
MW312.76 g/mol
LogP5.77
Rot. Bonds5

About 1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene

1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene (PubChem CID 79756900) has the molecular formula C17H16ClF3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene
PubChem CID79756900
Molecular FormulaC17H16ClF3
Molecular Weight312.76 g/mol
Exact Mass312.09
IUPAC Name1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene
SMILESCCCCc1ccc(C(Cl)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C17H16ClF3/c1-2-3-4-11-5-7-12(8-6-11)15(18)13-9-10-14(19)17(21)16(13)20/h5-10,15H,2-4H2,1H3
InChIKeyQBDUVZUAFIYYSV-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.76
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
CID 63431641
1-[(4-butylphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63431388
2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
CID 63431902
1-[(4-butylphenyl)-chloromethyl]-4-chloro-2-methoxybenzene
CID 63431471
1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431301
(4-ethylphenyl)-(2,3,4-trifluorophenyl)methanamine
CID 62963946
4-[chloro-(4-propylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 55199662
(4-butylphenyl)-(2-fluoro-5-methylphenyl)methanol
CID 63426915
1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene
CID 63431815
3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran
CID 65152676
1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461369
1-butyl-4-(1-chloro-3-methylbutyl)benzene
CID 63431905

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene (CID 79756900) is 1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene is CCCCc1ccc(C(Cl)c2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene?
The InChIKey is QBDUVZUAFIYYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3/c1-2-3-4-11-5-7-12(8-6-11)15(18)13-9-10-14(19)17(21)16(13)20/h5-10,15H,2-4H2,1H3.
What are the key properties of 1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene?
1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene has a molecular weight of 312.76 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 79756900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).