4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

C14H20F3NO — CID 61491160

IUPAC4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESCC(C)c1ccc(NCCCOCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO/c1-11(2)12-4-6-13(7-5-12)18-8-3-9-19-10-14(15,16)17/h4-7,11,18H,3,8-10H2,1-2H3
InChIKeySTNASOMRBUOJBJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP4.19
Rot. Bonds7

About 4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (PubChem CID 61491160) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.

Molecular Properties

Compound Name4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
PubChem CID61491160
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESCC(C)c1ccc(NCCCOCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO/c1-11(2)12-4-6-13(7-5-12)18-8-3-9-19-10-14(15,16)17/h4-7,11,18H,3,8-10H2,1-2H3
InChIKeySTNASOMRBUOJBJ-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 64766053
4-propyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 61491042
N-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetamide
CID 61491158
2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile
CID 62301681
N-[3-(4-methylphenoxy)propyl]-4-propan-2-ylaniline
CID 82096139
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492510
4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492242
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 81370484
3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
CID 115378143
4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962007
N-(3-ethoxypropyl)-4-(trifluoromethyl)aniline
CID 62648259
N'-(4-propan-2-ylphenyl)hexane-1,6-diamine
CID 83952205

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The IUPAC name of 4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (CID 61491160) is 4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.
What is the SMILES notation for 4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The canonical SMILES for 4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is CC(C)c1ccc(NCCCOCC(F)(F)F)cc1.
What is the InChIKey of 4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The InChIKey is STNASOMRBUOJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-11(2)12-4-6-13(7-5-12)18-8-3-9-19-10-14(15,16)17/h4-7,11,18H,3,8-10H2,1-2H3.
What are the key properties of 4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline has a molecular weight of 275.31 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is sourced from PubChem (CID 61491160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).