1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene

C17H16BrCl2F — CID 105399675

IUPAC1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
SMILESCC(C)(C)c1ccc(C(Cl)c2cc(Cl)c(Br)cc2F)cc1
InChIInChI=1S/C17H16BrCl2F/c1-17(2,3)11-6-4-10(5-7-11)16(20)12-8-14(19)13(18)9-15(12)21/h4-9,16H,1-3H3
InChIKeyOQIHLHCVJVVPRW-UHFFFAOYSA-N
MW390.12 g/mol
LogP6.87
Rot. Bonds2

About 1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene

1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene (PubChem CID 105399675) has the molecular formula C17H16BrCl2F and a molecular weight of 390.12 g/mol. Its IUPAC name is 1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
PubChem CID105399675
Molecular FormulaC17H16BrCl2F
Molecular Weight390.12 g/mol
Exact Mass387.98
IUPAC Name1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
SMILESCC(C)(C)c1ccc(C(Cl)c2cc(Cl)c(Br)cc2F)cc1
InChIInChI=1S/C17H16BrCl2F/c1-17(2,3)11-6-4-10(5-7-11)16(20)12-8-14(19)13(18)9-15(12)21/h4-9,16H,1-3H3
InChIKeyOQIHLHCVJVVPRW-UHFFFAOYSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.12
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
CID 105399635
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
CID 63431865
1-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-4,5-difluorobenzene
CID 107477375
1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene
CID 105399802
1-bromo-4-[(2-bromo-4-methylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399598
(4-bromo-5-chloro-2-fluorophenyl)-(4-bromophenyl)methanamine
CID 105398676
1-bromo-4-[(3-bromo-2-chlorophenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399590
1-tert-butyl-4-[chloro-(4-chlorophenyl)methyl]benzene
CID 63429016
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430007
1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
CID 105398791
(4-bromo-5-chloro-2-fluorophenyl)-(3-bromo-4-chlorophenyl)methanol
CID 107991356
4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene
CID 65307334

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene (CID 105399675) is 1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene is CC(C)(C)c1ccc(C(Cl)c2cc(Cl)c(Br)cc2F)cc1.
What is the InChIKey of 1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
The InChIKey is OQIHLHCVJVVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrCl2F/c1-17(2,3)11-6-4-10(5-7-11)16(20)12-8-14(19)13(18)9-15(12)21/h4-9,16H,1-3H3.
What are the key properties of 1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene has a molecular weight of 390.12 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105399675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).