N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide

C17H13ClF6N2O — CID 3823783

IUPACN-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
SMILESCc1c(Cl)cccc1NC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H13ClF6N2O/c1-10-12(18)8-5-9-13(10)25-15(16(19,20)21,17(22,23)24)26-14(27)11-6-3-2-4-7-11/h2-9,25H,1H3,(H,26,27)
InChIKeyBROZPYQYQJSWRJ-UHFFFAOYSA-N
MW410.75 g/mol
LogP5.31
Rot. Bonds4

About N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide

N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide (PubChem CID 3823783) has the molecular formula C17H13ClF6N2O and a molecular weight of 410.75 g/mol. Its IUPAC name is N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
PubChem CID3823783
Molecular FormulaC17H13ClF6N2O
Molecular Weight410.75 g/mol
Exact Mass410.06
IUPAC NameN-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
SMILESCc1c(Cl)cccc1NC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H13ClF6N2O/c1-10-12(18)8-5-9-13(10)25-15(16(19,20)21,17(22,23)24)26-14(27)11-6-3-2-4-7-11/h2-9,25H,1H3,(H,26,27)
InChIKeyBROZPYQYQJSWRJ-UHFFFAOYSA-N
XLogP5.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.75
LogP ≤ 55.31
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

N-[2-[(2-chloro-3-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
CID 4242902
N-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyanilino)propan-2-yl]benzamide
CID 570257
(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one
CID 1484483
2-(2-chloroanilino)-N-(3-chloro-2-methylphenyl)pyrimidine-5-carboxamide
CID 109268651
N-(3-chloro-2-methylphenyl)-3-phenoxybenzamide
CID 2092667
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
(2S)-2-(3-chloro-2-methylanilino)-4-oxo-4-phenylbutanoate
CID 6953456
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357
6-[(3-chloro-2-methylphenyl)sulfamoyl]pyridine-3-carboxylic acid
CID 63872589
N-(3-chloro-2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508080
N-(3-chloro-2-methylphenyl)-4-ethylbenzamide
CID 2671399
N-(3-chloro-2-methylphenyl)-4-methylsulfanylbenzamide
CID 8574861

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide?
The IUPAC name of N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide (CID 3823783) is N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide.
What is the SMILES notation for N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide?
The canonical SMILES for N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide is Cc1c(Cl)cccc1NC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide?
The InChIKey is BROZPYQYQJSWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF6N2O/c1-10-12(18)8-5-9-13(10)25-15(16(19,20)21,17(22,23)24)26-14(27)11-6-3-2-4-7-11/h2-9,25H,1H3,(H,26,27).
What are the key properties of N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide?
N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide has a molecular weight of 410.75 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide is sourced from PubChem (CID 3823783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).