3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline

C16H10F9NO — CID 151186344

IUPAC3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)c(Oc2ccc(C(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C16H10F9NO/c17-14(18,19)11-6-3-9(26)7-12(11)27-10-4-1-8(2-5-10)13(15(20,21)22)16(23,24)25/h1-7,13H,26H2
InChIKeyNFJPECZCLAFROM-UHFFFAOYSA-N
MW403.24 g/mol
LogP6.29
Rot. Bonds3

About 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline

3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline (PubChem CID 151186344) has the molecular formula C16H10F9NO and a molecular weight of 403.24 g/mol. Its IUPAC name is 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline
PubChem CID151186344
Molecular FormulaC16H10F9NO
Molecular Weight403.24 g/mol
Exact Mass403.06
IUPAC Name3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)c(Oc2ccc(C(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C16H10F9NO/c17-14(18,19)11-6-3-9(26)7-12(11)27-10-4-1-8(2-5-10)13(15(20,21)22)16(23,24)25/h1-7,13H,26H2
InChIKeyNFJPECZCLAFROM-UHFFFAOYSA-N
XLogP6.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.24
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-phenoxybenzene
CID 154271060
4-[4-bromo-2-(trifluoromethyl)phenoxy]aniline
CID 65483620
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
CID 22906581
4-[4-(4-aminophenoxy)-2,3-bis(trifluoromethyl)phenoxy]aniline
CID 141170037
4-methyl-3-(4-propan-2-ylphenoxy)aniline
CID 155433623
4-[2-(4-aminophenoxy)-3-(trifluoromethyl)phenoxy]aniline
CID 141214402
4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]benzamide
CID 142414901
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylaniline
CID 157445194
bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone
CID 141458746
[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine
CID 143935138
[4-[5-bromo-2-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 107289528

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline?
The IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline (CID 151186344) is 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)c(Oc2ccc(C(C(F)(F)F)C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline?
The InChIKey is NFJPECZCLAFROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F9NO/c17-14(18,19)11-6-3-9(26)7-12(11)27-10-4-1-8(2-5-10)13(15(20,21)22)16(23,24)25/h1-7,13H,26H2.
What are the key properties of 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline?
3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline has a molecular weight of 403.24 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 151186344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).