2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide

C16H18F7NO2 — CID 91715409

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide
SMILESCOc1ccc(CC(C)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1
InChIInChI=1S/C16H18F7NO2/c1-9-7-12(26-4)6-5-11(9)8-10(2)24(3)13(25)14(17,18)15(19,20)16(21,22)23/h5-7,10H,8H2,1-4H3
InChIKeyKHVNEGPSSHBVBE-UHFFFAOYSA-N
MW389.31 g/mol
LogP4.23
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide

2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide (PubChem CID 91715409) has the molecular formula C16H18F7NO2 and a molecular weight of 389.31 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide
PubChem CID91715409
Molecular FormulaC16H18F7NO2
Molecular Weight389.31 g/mol
Exact Mass389.12
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide
SMILESCOc1ccc(CC(C)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1
InChIInChI=1S/C16H18F7NO2/c1-9-7-12(26-4)6-5-11(9)8-10(2)24(3)13(25)14(17,18)15(19,20)16(21,22)23/h5-7,10H,8H2,1-4H3
InChIKeyKHVNEGPSSHBVBE-UHFFFAOYSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-methoxy-2-methylphenyl)propan-2-ol
CID 97009148
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CID 91727289
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CID 146007229
ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid
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CID 161093717
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CID 65316290
N-butan-2-yl-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-methylpropanamide
CID 134439236
2-(2,4-dimethoxyphenyl)-N-methyl-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]acetamide
CID 135089747
(1S,5R)-3-[(4-methoxy-2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916228
1-(4-methoxy-2-methylphenyl)hexane-3,4-diol
CID 83936503

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide (CID 91715409) is 2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide is COc1ccc(CC(C)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide?
The InChIKey is KHVNEGPSSHBVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F7NO2/c1-9-7-12(26-4)6-5-11(9)8-10(2)24(3)13(25)14(17,18)15(19,20)16(21,22)23/h5-7,10H,8H2,1-4H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide?
2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide has a molecular weight of 389.31 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-2-methylphenyl)propan-2-yl]-N-methylbutanamide is sourced from PubChem (CID 91715409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).