2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide

C21H33F2NO — CID 143491217

IUPAC2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide
SMILESC=C(CCCCC)C(CN(C)C=O)c1ccccc1.CCC(C)(F)F
InChIInChI=1S/C17H25NO.C4H8F2/c1-4-5-7-10-15(2)17(13-18(3)14-19)16-11-8-6-9-12-16;1-3-4(2,5)6/h6,8-9,11-12,14,17H,2,4-5,7,10,13H2,1,3H3;3H2,1-2H3
InChIKeyLWHKDWSAFMBSTL-UHFFFAOYSA-N
MW353.50 g/mol
LogP6.05
Rot. Bonds10

About 2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide

2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide (PubChem CID 143491217) has the molecular formula C21H33F2NO and a molecular weight of 353.50 g/mol. Its IUPAC name is 2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide.

Molecular Properties

Compound Name2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide
PubChem CID143491217
Molecular FormulaC21H33F2NO
Molecular Weight353.50 g/mol
Exact Mass353.25
IUPAC Name2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide
SMILESC=C(CCCCC)C(CN(C)C=O)c1ccccc1.CCC(C)(F)F
InChIInChI=1S/C17H25NO.C4H8F2/c1-4-5-7-10-15(2)17(13-18(3)14-19)16-11-8-6-9-12-16;1-3-4(2,5)6/h6,8-9,11-12,14,17H,2,4-5,7,10,13H2,1,3H3;3H2,1-2H3
InChIKeyLWHKDWSAFMBSTL-UHFFFAOYSA-N
XLogP6.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.50
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-Formylmethamphetamine
CID 170705
N-Methyl-N-(2-phenylethyl)formamide
CID 238216
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CID 176438386
N-(3-phenylpropyl)-N-(trifluoromethyl)carbamoyl fluoride
CID 146167360
Ethanamine,2-phenyl, N-methyl-N-trifluoroacetyl-
CID 568991
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]formamide
CID 64992370
N-butyl-N-phenethyl-formamide
CID 365985
Methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate
CID 10659707
methyl N-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamate
CID 134869305
methyl N-ethyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamate
CID 134869327
2,2,2-trifluoro-N-(2-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)acetamide
CID 134923009
2,2,2-trifluoro-N-(3-methylbutyl)-N-[(3R)-5-phenylpent-1-en-3-yl]acetamide
CID 134940927

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide?
The IUPAC name of 2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide (CID 143491217) is 2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide.
What is the SMILES notation for 2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide?
The canonical SMILES for 2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide is C=C(CCCCC)C(CN(C)C=O)c1ccccc1.CCC(C)(F)F.
What is the InChIKey of 2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide?
The InChIKey is LWHKDWSAFMBSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO.C4H8F2/c1-4-5-7-10-15(2)17(13-18(3)14-19)16-11-8-6-9-12-16;1-3-4(2,5)6/h6,8-9,11-12,14,17H,2,4-5,7,10,13H2,1,3H3;3H2,1-2H3.
What are the key properties of 2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide?
2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide has a molecular weight of 353.50 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobutane;N-methyl-N-(3-methylidene-2-phenyloctyl)formamide is sourced from PubChem (CID 143491217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).