4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline

C14H16F7NS — CID 139994405

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline
SMILESCC(C)SC(C)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C14H16F7NS/c1-7(2)23-8(3)10-6-9(4-5-11(10)22)12(15,13(16,17)18)14(19,20)21/h4-8H,22H2,1-3H3
InChIKeyPBLVPHJHMLVMCD-UHFFFAOYSA-N
MW363.34 g/mol
LogP5.76
Rot. Bonds4

About 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline (PubChem CID 139994405) has the molecular formula C14H16F7NS and a molecular weight of 363.34 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline
PubChem CID139994405
Molecular FormulaC14H16F7NS
Molecular Weight363.34 g/mol
Exact Mass363.09
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline
SMILESCC(C)SC(C)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C14H16F7NS/c1-7(2)23-8(3)10-6-9(4-5-11(10)22)12(15,13(16,17)18)14(19,20)21/h4-8H,22H2,1-3H3
InChIKeyPBLVPHJHMLVMCD-UHFFFAOYSA-N
XLogP5.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 55.76
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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline
CID 87631037
4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine
CID 138563376
2-[(1S)-1-aminoethyl]-4-tert-butylaniline
CID 130769790
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2-tetrafluoroethoxy)aniline
CID 145258328
2-amino-1-[2-amino-5-(trifluoromethyl)phenyl]propan-1-ol
CID 105494015
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline
CID 58297453
(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol
CID 124639302
2-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline
CID 96763613
2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
CID 22621488
2-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)aniline
CID 87192436
O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate
CID 141365232
2-(1-hydrazinylpentyl)-4-(trifluoromethyl)aniline
CID 105264836

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline (CID 139994405) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline is CC(C)SC(C)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline?
The InChIKey is PBLVPHJHMLVMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F7NS/c1-7(2)23-8(3)10-6-9(4-5-11(10)22)12(15,13(16,17)18)14(19,20)21/h4-8H,22H2,1-3H3.
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline has a molecular weight of 363.34 g/mol, XLogP of 5.76, 4 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-(1-propan-2-ylsulfanylethyl)aniline is sourced from PubChem (CID 139994405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).