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

C15H12F6N2 — CID 622236

IUPAC4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
SMILESNc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8H,22-23H2
InChIKeyBEKFRNOZJSYWKZ-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.26
Rot. Bonds2

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

4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline (PubChem CID 622236) has the molecular formula C15H12F6N2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
PubChem CID622236
Molecular FormulaC15H12F6N2
Molecular Weight334.26 g/mol
Exact Mass334.09
IUPAC Name4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline
SMILESNc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8H,22-23H2
InChIKeyBEKFRNOZJSYWKZ-UHFFFAOYSA-N
XLogP4.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4,4-Diaminodiphenylmethane
CID 7577
o-Tolidine
CID 8413
Benzidine
CID 7111
4-Aminobiphenyl
CID 7102
2-Aminobiphenyl
CID 7015
4-Isopropylaniline
CID 7464
4-(Trifluoromethyl)aniline
CID 9964
4,4'-Diamino-3,3'-dimethyldiphenylmethane
CID 13283
4,4'-Methylenedianiline dihydrochloride
CID 26108
3,3'-Diaminobenzidine
CID 7071
3-Aminobiphenyl
CID 16717
Benzidine dihydrochloride
CID 10754

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline?
The IUPAC name of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline (CID 622236) is 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline.
What is the SMILES notation for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline?
The canonical SMILES for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline is Nc1ccc(C(c2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline?
The InChIKey is BEKFRNOZJSYWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8H,22-23H2.
What are the key properties of 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline?
4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline has a molecular weight of 334.26 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline is sourced from PubChem (CID 622236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).