2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline

C19H22F3NO2 — CID 58008111

IUPAC2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCCCCCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N
InChIInChI=1S/C19H22F3NO2/c1-2-3-4-5-12-24-18-13-15(8-11-17(18)23)14-6-9-16(10-7-14)25-19(20,21)22/h6-11,13H,2-5,12,23H2,1H3
InChIKeyQVQFHIWCKWHHLN-UHFFFAOYSA-N
MW353.38 g/mol
LogP5.79
Rot. Bonds8

About 2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline

2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 58008111) has the molecular formula C19H22F3NO2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID58008111
Molecular FormulaC19H22F3NO2
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline
SMILESCCCCCCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N
InChIInChI=1S/C19H22F3NO2/c1-2-3-4-5-12-24-18-13-15(8-11-17(18)23)14-6-9-16(10-7-14)25-19(20,21)22/h6-11,13H,2-5,12,23H2,1H3
InChIKeyQVQFHIWCKWHHLN-UHFFFAOYSA-N
XLogP5.79
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-nitroso-2-octoxy-4-[4-(trifluoromethoxy)phenyl]benzene
CID 163524419
2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 59820872
4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline
CID 139768534
2-phenylmethoxy-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171921767
4-octoxy-2-propoxyaniline
CID 63676334
4-fluoro-2-octoxyaniline
CID 43128998
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
2-(difluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171384957
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007705

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline (CID 58008111) is 2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline is CCCCCCOc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1N.
What is the InChIKey of 2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is QVQFHIWCKWHHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2/c1-2-3-4-5-12-24-18-13-15(8-11-17(18)23)14-6-9-16(10-7-14)25-19(20,21)22/h6-11,13H,2-5,12,23H2,1H3.
What are the key properties of 2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline?
2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 353.38 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-4-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 58008111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).