N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline

C15H22F3NO — CID 63944718

IUPACN-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline
SMILESCCCCC(CC)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NO/c1-3-5-6-12(4-2)19-13-7-9-14(10-8-13)20-11-15(16,17)18/h7-10,12,19H,3-6,11H2,1-2H3
InChIKeyXFBAPEJDBUVUKR-UHFFFAOYSA-N
MW289.34 g/mol
LogP5.01
Rot. Bonds8

About N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline

N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline (PubChem CID 63944718) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline
PubChem CID63944718
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC NameN-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline
SMILESCCCCC(CC)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NO/c1-3-5-6-12(4-2)19-13-7-9-14(10-8-13)20-11-15(16,17)18/h7-10,12,19H,3-6,11H2,1-2H3
InChIKeyXFBAPEJDBUVUKR-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-heptan-3-yl-4-(trifluoromethyl)aniline
CID 63947289
N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline
CID 43686731
N-propan-2-yl-4-(2,2,2-trifluoroethoxy)aniline
CID 43425654
N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline
CID 43686735
(2S)-2-amino-N-[4-(2,2,2-trifluoroethoxy)phenyl]hexanamide
CID 103831151
N-heptan-3-yl-4-(trifluoromethylsulfanyl)aniline
CID 63944729
4-ethoxy-N-hexan-3-ylaniline
CID 21311782
N-[1-(furan-2-yl)propyl]-4-(2,2,2-trifluoroethoxy)aniline
CID 62633976
4-fluoro-N-octan-3-ylaniline
CID 150524995
2-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 134026710
N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline
CID 161243666
N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240

Frequently Asked Questions

What is the IUPAC name of N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline (CID 63944718) is N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline is CCCCC(CC)Nc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is XFBAPEJDBUVUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-3-5-6-12(4-2)19-13-7-9-14(10-8-13)20-11-15(16,17)18/h7-10,12,19H,3-6,11H2,1-2H3.
What are the key properties of N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline?
N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 289.34 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-3-yl-4-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 63944718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).