ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide

C22H23F11N2O — CID 143933694

IUPACethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide
SMILESCC.CNc1cccc(C)c1F.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC=O
InChIInChI=1S/C12H7F10NO.C8H10FN.C2H6/c1-5-2-6(9(13,11(17,18)19)12(20,21)22)3-7(10(14,15)16)8(5)23-4-24;1-6-4-3-5-7(10-2)8(6)9;1-2/h2-4H,1H3,(H,23,24);3-5,10H,1-2H3;1-2H3
InChIKeyQZHKRYLWPWEDOF-UHFFFAOYSA-N
MW540.42 g/mol
LogP8.07
Rot. Bonds4

About ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide

ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide (PubChem CID 143933694) has the molecular formula C22H23F11N2O and a molecular weight of 540.42 g/mol. Its IUPAC name is ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound Nameethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide
PubChem CID143933694
Molecular FormulaC22H23F11N2O
Molecular Weight540.42 g/mol
Exact Mass540.16
IUPAC Nameethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide
SMILESCC.CNc1cccc(C)c1F.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC=O
InChIInChI=1S/C12H7F10NO.C8H10FN.C2H6/c1-5-2-6(9(13,11(17,18)19)12(20,21)22)3-7(10(14,15)16)8(5)23-4-24;1-6-4-3-5-7(10-2)8(6)9;1-2/h2-4H,1H3,(H,23,24);3-5,10H,1-2H3;1-2H3
InChIKeyQZHKRYLWPWEDOF-UHFFFAOYSA-N
XLogP8.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.42
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide?
The IUPAC name of ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide (CID 143933694) is ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide is CC.CNc1cccc(C)c1F.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC=O.
What is the InChIKey of ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide?
The InChIKey is QZHKRYLWPWEDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F10NO.C8H10FN.C2H6/c1-5-2-6(9(13,11(17,18)19)12(20,21)22)3-7(10(14,15)16)8(5)23-4-24;1-6-4-3-5-7(10-2)8(6)9;1-2/h2-4H,1H3,(H,23,24);3-5,10H,1-2H3;1-2H3.
What are the key properties of ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide?
ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide has a molecular weight of 540.42 g/mol, XLogP of 8.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-N,3-dimethylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 143933694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).