1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene

C17H21F7O — CID 156764195

IUPAC1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21F7O/c1-13(2,3)11-6-8-12(9-7-11)14(4,25-5)10-15(18,19)16(20,21)17(22,23)24/h6-9H,10H2,1-5H3
InChIKeyPTCZVBQPCSZQKE-UHFFFAOYSA-N
MW374.34 g/mol
LogP6.07
Rot. Bonds5

About 1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene

1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene (PubChem CID 156764195) has the molecular formula C17H21F7O and a molecular weight of 374.34 g/mol. Its IUPAC name is 1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
PubChem CID156764195
Molecular FormulaC17H21F7O
Molecular Weight374.34 g/mol
Exact Mass374.15
IUPAC Name1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21F7O/c1-13(2,3)11-6-8-12(9-7-11)14(4,25-5)10-15(18,19)16(20,21)17(22,23)24/h6-9H,10H2,1-5H3
InChIKeyPTCZVBQPCSZQKE-UHFFFAOYSA-N
XLogP6.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.34
LogP ≤ 56.07
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

1-ethyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156765862
1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763960
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156765136
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)-4-propan-2-yloxybenzene
CID 156765154
1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156764476
1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156764847
1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156763353
1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763952
1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156765898
N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline
CID 156763948
1-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)-2-propan-2-ylbenzene
CID 156765928

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
The IUPAC name of 1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene (CID 156764195) is 1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene is COC(C)(CC(F)(F)C(F)(F)C(F)(F)F)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
The InChIKey is PTCZVBQPCSZQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F7O/c1-13(2,3)11-6-8-12(9-7-11)14(4,25-5)10-15(18,19)16(20,21)17(22,23)24/h6-9H,10H2,1-5H3.
What are the key properties of 1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene has a molecular weight of 374.34 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene is sourced from PubChem (CID 156764195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).