N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide

C17H13F7N2O — CID 571679

IUPACN-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide
SMILESO=C(NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C17H13F7N2O/c18-13-8-4-7-12(9-13)14(27)26-15(16(19,20)21,17(22,23)24)25-10-11-5-2-1-3-6-11/h1-9,25H,10H2,(H,26,27)
InChIKeyMPCYJUHSOYSYNA-UHFFFAOYSA-N
MW394.29 g/mol
LogP4.17
Rot. Bonds5

About N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide

N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide (PubChem CID 571679) has the molecular formula C17H13F7N2O and a molecular weight of 394.29 g/mol. Its IUPAC name is N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide
PubChem CID571679
Molecular FormulaC17H13F7N2O
Molecular Weight394.29 g/mol
Exact Mass394.09
IUPAC NameN-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide
SMILESO=C(NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C17H13F7N2O/c18-13-8-4-7-12(9-13)14(27)26-15(16(19,20)21,17(22,23)24)25-10-11-5-2-1-3-6-11/h1-9,25H,10H2,(H,26,27)
InChIKeyMPCYJUHSOYSYNA-UHFFFAOYSA-N
XLogP4.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[1,1,1,3,3,3-hexafluoro-2-[2-(1H-indol-3-yl)ethylamino]propan-2-yl]benzamide
CID 582592
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481
N-(1-amino-2-phenylpropan-2-yl)-3-fluorobenzamide
CID 105060344
N-[[4-(aminomethyl)phenyl]methyl]-3-fluorobenzamide
CID 54936495
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184
N-[2-(benzylcarbamoylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
CID 16764154
3-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260610
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 39086919
3-fluoro-N-hydroxybenzamide
CID 5082377
N-benzyl-3-[(3-fluorophenyl)sulfamoyl]benzamide
CID 109064538

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide (CID 571679) is N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide is O=C(NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide?
The InChIKey is MPCYJUHSOYSYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F7N2O/c18-13-8-4-7-12(9-13)14(27)26-15(16(19,20)21,17(22,23)24)25-10-11-5-2-1-3-6-11/h1-9,25H,10H2,(H,26,27).
What are the key properties of N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide?
N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide has a molecular weight of 394.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 571679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).