2,3,5-trifluoro-4-hexoxyaniline

C12H16F3NO — CID 118474907

IUPAC2,3,5-trifluoro-4-hexoxyaniline
SMILESCCCCCCOc1c(F)cc(N)c(F)c1F
InChIInChI=1S/C12H16F3NO/c1-2-3-4-5-6-17-12-8(13)7-9(16)10(14)11(12)15/h7H,2-6,16H2,1H3
InChIKeyHBXBGWVDRXHHER-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.65
Rot. Bonds6

About 2,3,5-trifluoro-4-hexoxyaniline

2,3,5-trifluoro-4-hexoxyaniline (PubChem CID 118474907) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-hexoxyaniline.

Molecular Properties

Compound Name2,3,5-trifluoro-4-hexoxyaniline
PubChem CID118474907
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2,3,5-trifluoro-4-hexoxyaniline
SMILESCCCCCCOc1c(F)cc(N)c(F)c1F
InChIInChI=1S/C12H16F3NO/c1-2-3-4-5-6-17-12-8(13)7-9(16)10(14)11(12)15/h7H,2-6,16H2,1H3
InChIKeyHBXBGWVDRXHHER-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
3-fluoro-2-hexoxyaniline
CID 104831272
4-chloro-5-fluoro-6-pentoxybenzene-1,3-diamine
CID 103553723
1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
CID 102045487
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
6-amino-3-butoxy-2,4-difluoro-N,N-dimethylbenzamide
CID 89234249
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
3,5-difluoro-4-hexoxy-N'-hydroxybenzenecarboximidamide
CID 81285934
1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-hexoxyaniline?
The IUPAC name of 2,3,5-trifluoro-4-hexoxyaniline (CID 118474907) is 2,3,5-trifluoro-4-hexoxyaniline.
What is the SMILES notation for 2,3,5-trifluoro-4-hexoxyaniline?
The canonical SMILES for 2,3,5-trifluoro-4-hexoxyaniline is CCCCCCOc1c(F)cc(N)c(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-4-hexoxyaniline?
The InChIKey is HBXBGWVDRXHHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-2-3-4-5-6-17-12-8(13)7-9(16)10(14)11(12)15/h7H,2-6,16H2,1H3.
What are the key properties of 2,3,5-trifluoro-4-hexoxyaniline?
2,3,5-trifluoro-4-hexoxyaniline has a molecular weight of 247.26 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-4-hexoxyaniline is sourced from PubChem (CID 118474907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).