N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide

C18H15F7N2O — CID 86640288

IUPACN-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C(=O)Nc1cccc(N)c1
InChIInChI=1S/C18H15F7N2O/c1-9-6-11(16(19,17(20,21)22)18(23,24)25)7-10(2)14(9)15(28)27-13-5-3-4-12(26)8-13/h3-8H,26H2,1-2H3,(H,27,28)
InChIKeyDPBQLKDBFAVZMQ-UHFFFAOYSA-N
MW408.32 g/mol
LogP5.43
Rot. Bonds3

About N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide

N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide (PubChem CID 86640288) has the molecular formula C18H15F7N2O and a molecular weight of 408.32 g/mol. Its IUPAC name is N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide
PubChem CID86640288
Molecular FormulaC18H15F7N2O
Molecular Weight408.32 g/mol
Exact Mass408.11
IUPAC NameN-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C(=O)Nc1cccc(N)c1
InChIInChI=1S/C18H15F7N2O/c1-9-6-11(16(19,17(20,21)22)18(23,24)25)7-10(2)14(9)15(28)27-13-5-3-4-12(26)8-13/h3-8H,26H2,1-2H3,(H,27,28)
InChIKeyDPBQLKDBFAVZMQ-UHFFFAOYSA-N
XLogP5.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)-2,3-dimethylbenzamide
CID 16789314
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
N-(3-aminophenyl)-3-chloro-2-methylbenzamide
CID 110484087
N-(3-aminophenyl)-4,5-dimethylthiophene-2-carboxamide
CID 62057768
N-(3-aminophenyl)-2-(trifluoromethyl)benzamide
CID 16774950
5-acetyl-2-amino-4-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 4764229
3-amino-5-methyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 1486828
N-(4-aminophenyl)-2,6-dimethylbenzamide
CID 114025945
N-(3-aminophenyl)acetamide;hydrate;hydrochloride
CID 91872080
5-amino-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 121356240

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide?
The IUPAC name of N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide (CID 86640288) is N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide.
What is the SMILES notation for N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide?
The canonical SMILES for N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C(=O)Nc1cccc(N)c1.
What is the InChIKey of N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide?
The InChIKey is DPBQLKDBFAVZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F7N2O/c1-9-6-11(16(19,17(20,21)22)18(23,24)25)7-10(2)14(9)15(28)27-13-5-3-4-12(26)8-13/h3-8H,26H2,1-2H3,(H,27,28).
What are the key properties of N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide?
N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide has a molecular weight of 408.32 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzamide is sourced from PubChem (CID 86640288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).