2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline

C13H9F12NO2 — CID 163491350

IUPAC2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline
SMILESCc1cc(N)c(OC(C(F)(F)F)C(F)(F)F)cc1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F12NO2/c1-4-2-5(26)7(28-9(12(20,21)22)13(23,24)25)3-6(4)27-8(10(14,15)16)11(17,18)19/h2-3,8-9H,26H2,1H3
InChIKeyCMWWZOUFIQOXMV-UHFFFAOYSA-N
MW439.20 g/mol
LogP5.32
Rot. Bonds4

About 2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline

2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline (PubChem CID 163491350) has the molecular formula C13H9F12NO2 and a molecular weight of 439.20 g/mol. Its IUPAC name is 2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline.

Molecular Properties

Compound Name2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline
PubChem CID163491350
Molecular FormulaC13H9F12NO2
Molecular Weight439.20 g/mol
Exact Mass439.04
IUPAC Name2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline
SMILESCc1cc(N)c(OC(C(F)(F)F)C(F)(F)F)cc1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F12NO2/c1-4-2-5(26)7(28-9(12(20,21)22)13(23,24)25)3-6(4)27-8(10(14,15)16)11(17,18)19/h2-3,8-9H,26H2,1H3
InChIKeyCMWWZOUFIQOXMV-UHFFFAOYSA-N
XLogP5.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.20
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methoxyethoxy)-5-(trifluoromethyl)aniline
CID 2392234
2-(Tetrahydro-furan-2-ylmethoxy)-5-trifluoromethyl-phenylamine
CID 2917510
5-[(Z)-2-(3-ethoxy-5-methoxyphenyl)ethenyl]-2-methoxyaniline;hydrochloride
CID 25050180
2-methoxy-5-[(Z)-2-(3-methoxy-5-prop-2-enoxyphenyl)ethenyl]aniline;hydrochloride
CID 25050330
2-methoxy-5-[(Z)-2-(3-methoxy-5-propan-2-yloxyphenyl)ethenyl]aniline;hydrochloride
CID 49797484
2-(Benzyloxy)-5-(trifluoromethyl)aniline
CID 685186
2-Isopropoxy-5-trifluoromethyl-phenylamine
CID 2894792
4,4'-[1,3-Phenylenebis(oxy)]bis[3-(trifluoromethyl)aniline]
CID 18692061
2-Propoxy-5-(trifluoromethyl)benzenamine
CID 2125302
5-Methyl-2-(2,2,2-trifluoroethoxy)aniline
CID 16227967
4-Ethoxy-3-(trifluoromethyl)aniline
CID 6485751
2-(3-Methoxyphenoxy)-5-(trifluoromethyl)aniline
CID 2392236

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline?
The IUPAC name of 2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline (CID 163491350) is 2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline.
What is the SMILES notation for 2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline?
The canonical SMILES for 2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline is Cc1cc(N)c(OC(C(F)(F)F)C(F)(F)F)cc1OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline?
The InChIKey is CMWWZOUFIQOXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F12NO2/c1-4-2-5(26)7(28-9(12(20,21)22)13(23,24)25)3-6(4)27-8(10(14,15)16)11(17,18)19/h2-3,8-9H,26H2,1H3.
What are the key properties of 2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline?
2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline has a molecular weight of 439.20 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-methylaniline is sourced from PubChem (CID 163491350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).