1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene

C17H16BrF3O — CID 90901718

IUPAC1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
SMILESFC(F)(F)Oc1ccc(CCCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrF3O/c18-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)22-17(19,20)21/h5-12H,1-4H2
InChIKeySYCBNSADKDBGMD-UHFFFAOYSA-N
MW373.21 g/mol
LogP5.91
Rot. Bonds6

About 1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene

1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene (PubChem CID 90901718) has the molecular formula C17H16BrF3O and a molecular weight of 373.21 g/mol. Its IUPAC name is 1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
PubChem CID90901718
Molecular FormulaC17H16BrF3O
Molecular Weight373.21 g/mol
Exact Mass372.03
IUPAC Name1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
SMILESFC(F)(F)Oc1ccc(CCCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrF3O/c18-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)22-17(19,20)21/h5-12H,1-4H2
InChIKeySYCBNSADKDBGMD-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.21
LogP ≤ 55.91
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

5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
CID 157398822
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
16-[4-(trifluoromethoxy)phenyl]hexadecan-2-one
CID 70484420
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528832
N-propyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62528830
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene?
The IUPAC name of 1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene (CID 90901718) is 1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene.
What is the SMILES notation for 1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene?
The canonical SMILES for 1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene is FC(F)(F)Oc1ccc(CCCCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene?
The InChIKey is SYCBNSADKDBGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3O/c18-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)22-17(19,20)21/h5-12H,1-4H2.
What are the key properties of 1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene?
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene has a molecular weight of 373.21 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene is sourced from PubChem (CID 90901718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).