1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene

C18H19F3O — CID 18335308

IUPAC1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
SMILESCCc1ccc(-c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H19F3O/c1-2-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22-13-3-12-18(19,20)21/h4-11H,2-3,12-13H2,1H3
InChIKeyHARXUXCRCXDIKX-UHFFFAOYSA-N
MW308.34 g/mol
LogP5.64
Rot. Bonds6

About 1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene

1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene (PubChem CID 18335308) has the molecular formula C18H19F3O and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
PubChem CID18335308
Molecular FormulaC18H19F3O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
SMILESCCc1ccc(-c2ccc(OCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H19F3O/c1-2-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22-13-3-12-18(19,20)21/h4-11H,2-3,12-13H2,1H3
InChIKeyHARXUXCRCXDIKX-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.34
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513082
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 54559106
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
4-(4-ethylphenoxy)-2-methylbutan-2-amine
CID 28917779
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol
CID 115518304
2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
CID 145345570
(NZ)-N-[1-[4-(4,4,4-trifluorobutoxy)phenyl]propylidene]hydroxylamine
CID 115514140
1-butoxy-4-[4-[[4-[[4-(4-butoxyphenyl)phenyl]methylsulfanyl]-1,1,2,2,3,3,4,4-octafluorobutyl]sulfanylmethyl]phenyl]benzene
CID 101439566
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene?
The IUPAC name of 1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene (CID 18335308) is 1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene.
What is the SMILES notation for 1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene?
The canonical SMILES for 1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene is CCc1ccc(-c2ccc(OCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene?
The InChIKey is HARXUXCRCXDIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O/c1-2-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22-13-3-12-18(19,20)21/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene?
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene has a molecular weight of 308.34 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene is sourced from PubChem (CID 18335308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).