N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

C26H18F11NO3 — CID 161150269

IUPACN-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESO=C(NCCc1ccc(F)cc1)c1ccc(C(F)(F)C(F)(F)F)cc1.O=C(O)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H13F6NO.C9H5F5O2/c18-14-7-1-11(2-8-14)9-10-24-15(25)12-3-5-13(6-4-12)16(19,20)17(21,22)23;10-8(11,9(12,13)14)6-3-1-5(2-4-6)7(15)16/h1-8H,9-10H2,(H,24,25);1-4H,(H,15,16)
InChIKeyUOOWWCJMLXQYSN-UHFFFAOYSA-N
MW601.41 g/mol
LogP7.49
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid

N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (PubChem CID 161150269) has the molecular formula C26H18F11NO3 and a molecular weight of 601.41 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
PubChem CID161150269
Molecular FormulaC26H18F11NO3
Molecular Weight601.41 g/mol
Exact Mass601.11
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
SMILESO=C(NCCc1ccc(F)cc1)c1ccc(C(F)(F)C(F)(F)F)cc1.O=C(O)c1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H13F6NO.C9H5F5O2/c18-14-7-1-11(2-8-14)9-10-24-15(25)12-3-5-13(6-4-12)16(19,20)17(21,22)23;10-8(11,9(12,13)14)6-3-1-5(2-4-6)7(15)16/h1-8H,9-10H2,(H,24,25);1-4H,(H,15,16)
InChIKeyUOOWWCJMLXQYSN-UHFFFAOYSA-N
XLogP7.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.41
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide
CID 86613992
4-N-[2-(4-fluorophenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042913
4-(bromomethyl)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 11131484
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
N-[2-(4-fluorophenyl)ethyl]-4-formylbenzamide
CID 87952019
4-[2-[(2,5-difluorobenzoyl)amino]ethyl]benzoic acid
CID 71894222
4-(ethylamino)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 62185962
4-N-[2-(4-fluorophenyl)ethyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045277
N-[2-(4-fluorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9402673
5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 10605421
N-[2-(4-fluorophenyl)ethyl]-3,4-dimethylbenzamide
CID 3946122
N-[2-(4-fluorophenyl)ethyl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119562

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid (CID 161150269) is N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is O=C(NCCc1ccc(F)cc1)c1ccc(C(F)(F)C(F)(F)F)cc1.O=C(O)c1ccc(C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
The InChIKey is UOOWWCJMLXQYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO.C9H5F5O2/c18-14-7-1-11(2-8-14)9-10-24-15(25)12-3-5-13(6-4-12)16(19,20)17(21,22)23;10-8(11,9(12,13)14)6-3-1-5(2-4-6)7(15)16/h1-8H,9-10H2,(H,24,25);1-4H,(H,15,16).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid?
N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid has a molecular weight of 601.41 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid is sourced from PubChem (CID 161150269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).