1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene

C16H22ClF3 — CID 11415546

IUPAC1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene
SMILESCCCCCCCCC(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H22ClF3/c1-2-3-4-5-6-7-8-15(16(18,19)20)13-9-11-14(17)12-10-13/h9-12,15H,2-8H2,1H3
InChIKeyYGIUBLXGCWBQCL-UHFFFAOYSA-N
MW306.80 g/mol
LogP6.74
Rot. Bonds8

About 1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene

1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene (PubChem CID 11415546) has the molecular formula C16H22ClF3 and a molecular weight of 306.80 g/mol. Its IUPAC name is 1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene
PubChem CID11415546
Molecular FormulaC16H22ClF3
Molecular Weight306.80 g/mol
Exact Mass306.14
IUPAC Name1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene
SMILESCCCCCCCCC(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H22ClF3/c1-2-3-4-5-6-7-8-15(16(18,19)20)13-9-11-14(17)12-10-13/h9-12,15H,2-8H2,1H3
InChIKeyYGIUBLXGCWBQCL-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.80
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-4-(trifluoromethyl)benzene
CID 7394
4-Chlorobiphenyl
CID 16323
1,1-Bis(4-chlorophenyl)ethane
CID 19076
Benzene, 1-butyl-4-chloro-
CID 524314
4-Chlorocumene
CID 17493
Benzene, 1-chloro-4-(1,1-dimethylethyl)-
CID 77594
4-Chloropentylbenzene
CID 2757748
4-Chloro-beta,beta-dimethylstyrene
CID 209164
1-Chloro-4-ethylbenzene
CID 69330
4-Chloro-alpha-methylstyrene
CID 74381
Benzene, 1-chloro-2-(1-methylethyl)-
CID 16377
1-Chloro-4-(2-methyl-2-propen-1-yl)benzene
CID 89985

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene (CID 11415546) is 1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene is CCCCCCCCC(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene?
The InChIKey is YGIUBLXGCWBQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3/c1-2-3-4-5-6-7-8-15(16(18,19)20)13-9-11-14(17)12-10-13/h9-12,15H,2-8H2,1H3.
What are the key properties of 1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene?
1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene has a molecular weight of 306.80 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1,1,1-trifluorodecan-2-yl)benzene is sourced from PubChem (CID 11415546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).