4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline

C16H12F7NO — CID 22734590

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline
SMILESCOc1cc(C(F)(C(F)(F)F)C(F)(F)F)c(-c2ccccc2)cc1N
InChIInChI=1S/C16H12F7NO/c1-25-13-8-11(14(17,15(18,19)20)16(21,22)23)10(7-12(13)24)9-5-3-2-4-6-9/h2-8H,24H2,1H3
InChIKeyNNDJCLWKGHPPMB-UHFFFAOYSA-N
MW367.26 g/mol
LogP5.23
Rot. Bonds3

About 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline (PubChem CID 22734590) has the molecular formula C16H12F7NO and a molecular weight of 367.26 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline
PubChem CID22734590
Molecular FormulaC16H12F7NO
Molecular Weight367.26 g/mol
Exact Mass367.08
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline
SMILESCOc1cc(C(F)(C(F)(F)F)C(F)(F)F)c(-c2ccccc2)cc1N
InChIInChI=1S/C16H12F7NO/c1-25-13-8-11(14(17,15(18,19)20)16(21,22)23)10(7-12(13)24)9-5-3-2-4-6-9/h2-8H,24H2,1H3
InChIKeyNNDJCLWKGHPPMB-UHFFFAOYSA-N
XLogP5.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.26
LogP ≤ 55.23
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

Dianisidine
CID 8411
o-Dianisidine dihydrochloride
CID 62311
3,7-Diamino-2-methoxyfluorene
CID 276255
4-Amino-4'-methoxybiphenyl
CID 2759564
o-Dianisidine hydrochloride
CID 12309823
2-(4-Methoxyphenoxy)-5-(trifluoromethyl)aniline
CID 2735929
2-Methoxy-5-(trifluoromethyl)aniline
CID 600637
3,3'-Diethoxybiphenyl-4,4'-diamine
CID 974772
N-[3-(methoxy)-4''-(trifluoromethyl)-4-biphenylyl]sulfamide
CID 11359945
5-[1-(3,5-Dimethoxy-phenyl)-vinyl]-2-methoxy-phenylamine
CID 11500187
3-Amino-17-methylene-2-methoxyestra-1,3,5(10)-triene
CID 46882565
4-[[4-(2-Aminoethoxy)-2-methylphenyl]methyl]aniline
CID 118429005

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline (CID 22734590) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline is COc1cc(C(F)(C(F)(F)F)C(F)(F)F)c(-c2ccccc2)cc1N.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline?
The InChIKey is NNDJCLWKGHPPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F7NO/c1-25-13-8-11(14(17,15(18,19)20)16(21,22)23)10(7-12(13)24)9-5-3-2-4-6-9/h2-8H,24H2,1H3.
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline has a molecular weight of 367.26 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxy-5-phenylaniline is sourced from PubChem (CID 22734590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).