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

C21H21F11N2O — CID 143933701

IUPACethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide
SMILESCC.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC=O.Cc1cccc(N)c1F
InChIInChI=1S/C12H7F10NO.C7H8FN.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;1-5-3-2-4-6(9)7(5)8;1-2/h2-4H,1H3,(H,23,24);2-4H,9H2,1H3;1-2H3
InChIKeySUPNLWFURVZKAD-UHFFFAOYSA-N
MW526.39 g/mol
LogP7.61
Rot. Bonds3

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

ethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide (PubChem CID 143933701) has the molecular formula C21H21F11N2O and a molecular weight of 526.39 g/mol. Its IUPAC name is ethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound Nameethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide
PubChem CID143933701
Molecular FormulaC21H21F11N2O
Molecular Weight526.39 g/mol
Exact Mass526.15
IUPAC Nameethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide
SMILESCC.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC=O.Cc1cccc(N)c1F
InChIInChI=1S/C12H7F10NO.C7H8FN.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;1-5-3-2-4-6(9)7(5)8;1-2/h2-4H,1H3,(H,23,24);2-4H,9H2,1H3;1-2H3
InChIKeySUPNLWFURVZKAD-UHFFFAOYSA-N
XLogP7.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.39
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-3-methylaniline;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-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide (CID 143933701) is ethane;2-fluoro-3-methylaniline;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-3-methylaniline;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-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide is CC.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC=O.Cc1cccc(N)c1F.
What is the InChIKey of ethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide?
The InChIKey is SUPNLWFURVZKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F10NO.C7H8FN.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;1-5-3-2-4-6(9)7(5)8;1-2/h2-4H,1H3,(H,23,24);2-4H,9H2,1H3;1-2H3.
What are the key properties of ethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide?
ethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide has a molecular weight of 526.39 g/mol, XLogP of 7.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-3-methylaniline;N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 143933701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).