N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide

C17H12Cl2F6N2O2 — CID 2729388

IUPACN-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(Nc2ccc(Cl)c(Cl)c2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H12Cl2F6N2O2/c1-29-11-5-2-9(3-6-11)14(28)27-15(16(20,21)22,17(23,24)25)26-10-4-7-12(18)13(19)8-10/h2-8,26H,1H3,(H,27,28)
InChIKeyXWAQPNJVLPMWEY-UHFFFAOYSA-N
MW461.19 g/mol
LogP5.66
Rot. Bonds5

About N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide

N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide (PubChem CID 2729388) has the molecular formula C17H12Cl2F6N2O2 and a molecular weight of 461.19 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide
PubChem CID2729388
Molecular FormulaC17H12Cl2F6N2O2
Molecular Weight461.19 g/mol
Exact Mass460.02
IUPAC NameN-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(Nc2ccc(Cl)c(Cl)c2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H12Cl2F6N2O2/c1-29-11-5-2-9(3-6-11)14(28)27-15(16(20,21)22,17(23,24)25)26-10-4-7-12(18)13(19)8-10/h2-8,26H,1H3,(H,27,28)
InChIKeyXWAQPNJVLPMWEY-UHFFFAOYSA-N
XLogP5.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.19
LogP ≤ 55.66
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-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyanilino)propan-2-yl]benzamide
CID 570257
N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide
CID 4133912
3,4-dichloro-N'-(4-methoxyphenyl)benzohydrazide
CID 122371137
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
N-(3,5-dichloro-2,6-difluoro-4-pyridinyl)-4-methoxybenzamide
CID 175345208
N-[5-(3,4-dichloroanilino)-2-pyridinyl]-4-methoxybenzamide
CID 113036697
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
N-(3,5-dichloro-4-hydroxyphenyl)-4-methoxybenzamide
CID 1254136
(3,4-dichlorophenyl)-(4-methoxyphenyl)methanone
CID 2758123
N-[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-4-methoxybenzamide
CID 113047832
4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 2092735

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide (CID 2729388) is N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(Nc2ccc(Cl)c(Cl)c2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide?
The InChIKey is XWAQPNJVLPMWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F6N2O2/c1-29-11-5-2-9(3-6-11)14(28)27-15(16(20,21)22,17(23,24)25)26-10-4-7-12(18)13(19)8-10/h2-8,26H,1H3,(H,27,28).
What are the key properties of N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide?
N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide has a molecular weight of 461.19 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 2729388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).