N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide

C18H15ClF6N2O2 — CID 2729352

IUPACN-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(Nc1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H15ClF6N2O2/c1-2-29-14-6-4-3-5-13(14)15(28)27-16(17(20,21)22,18(23,24)25)26-12-9-7-11(19)8-10-12/h3-10,26H,2H2,1H3,(H,27,28)
InChIKeyICIKEFWTYWIKCZ-UHFFFAOYSA-N
MW440.77 g/mol
LogP5.40
Rot. Bonds6

About N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide

N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide (PubChem CID 2729352) has the molecular formula C18H15ClF6N2O2 and a molecular weight of 440.77 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide
PubChem CID2729352
Molecular FormulaC18H15ClF6N2O2
Molecular Weight440.77 g/mol
Exact Mass440.07
IUPAC NameN-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(Nc1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H15ClF6N2O2/c1-2-29-14-6-4-3-5-13(14)15(28)27-16(17(20,21)22,18(23,24)25)26-12-9-7-11(19)8-10-12/h3-10,26H,2H2,1H3,(H,27,28)
InChIKeyICIKEFWTYWIKCZ-UHFFFAOYSA-N
XLogP5.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-anilino-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-ethoxybenzamide
CID 1241502
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2729392
N-[5-chloro-2-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 836677
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 729859
(4-chlorophenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807819
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 2548014
2-[(2-ethoxybenzoyl)amino]-2-ethylbutanoic acid
CID 79806934
2-[(4-chlorophenyl)methoxy]-N-(2-methylbutan-2-yl)benzamide
CID 2115327
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-ethoxybenzamide
CID 9165970
N-(2-cyanopropan-2-yl)-2-ethoxybenzamide
CID 54904382

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide?
The IUPAC name of N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide (CID 2729352) is N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide?
The canonical SMILES for N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC(Nc1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide?
The InChIKey is ICIKEFWTYWIKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N2O2/c1-2-29-14-6-4-3-5-13(14)15(28)27-16(17(20,21)22,18(23,24)25)26-12-9-7-11(19)8-10-12/h3-10,26H,2H2,1H3,(H,27,28).
What are the key properties of N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide?
N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide has a molecular weight of 440.77 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxybenzamide is sourced from PubChem (CID 2729352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).