1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene

C12H12ClF5O — CID 156764476

IUPAC1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClF5O/c1-10(19-2,7-11(14,15)12(16,17)18)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3
InChIKeyOLQOHMQPWQUSAQ-UHFFFAOYSA-N
MW302.67 g/mol
LogP4.79
Rot. Bonds4

About 1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene

1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene (PubChem CID 156764476) has the molecular formula C12H12ClF5O and a molecular weight of 302.67 g/mol. Its IUPAC name is 1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
PubChem CID156764476
Molecular FormulaC12H12ClF5O
Molecular Weight302.67 g/mol
Exact Mass302.05
IUPAC Name1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClF5O/c1-10(19-2,7-11(14,15)12(16,17)18)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3
InChIKeyOLQOHMQPWQUSAQ-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 197010
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CID 36960
1,3-Butanediol, 1-(p-chlorophenyl)-2-ethyl-3-(trifluoromethyl)-4,4,4-trifluoro-
CID 36961
p-Chloro-alpha,alpha-dimethylbenzyl alcohol
CID 74808
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CID 97935
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CID 10518923
2-(4-Chlorophenyl)-2-methyloxirane
CID 160587
4-Chlorostyrene oxide, (R)-
CID 10130074
1-Chloro-4-(trimethoxymethyl)benzene
CID 12287601
2-(4-Chlorophenyl)butan-2-ol
CID 15590446
2-(2,4-Dichlorophenyl)-2-methyloxirane
CID 19992437

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene (CID 156764476) is 1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene is COC(C)(CC(F)(F)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
The InChIKey is OLQOHMQPWQUSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF5O/c1-10(19-2,7-11(14,15)12(16,17)18)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of 1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene has a molecular weight of 302.67 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene is sourced from PubChem (CID 156764476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).