butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline

C28H56F3N2OP — CID 143122893

IUPACbutyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline
SMILESCC.CC.CC1CCCCC1.CCCCPCC.CNc1c(C)cc(C)cc1C(F)(F)F.NC=O
InChIInChI=1S/C10H12F3N.C7H14.C6H15P.2C2H6.CH3NO/c1-6-4-7(2)9(14-3)8(5-6)10(11,12)13;1-7-5-3-2-4-6-7;1-3-5-6-7-4-2;2*1-2;2-1-3/h4-5,14H,1-3H3;7H,2-6H2,1H3;7H,3-6H2,1-2H3;2*1-2H3;1H,(H2,2,3)
InChIKeyKYLUMNXOKLYTSQ-UHFFFAOYSA-N
MW524.74 g/mol
LogP9.59
Rot. Bonds5

About butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline

butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline (PubChem CID 143122893) has the molecular formula C28H56F3N2OP and a molecular weight of 524.74 g/mol. Its IUPAC name is butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Namebutyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline
PubChem CID143122893
Molecular FormulaC28H56F3N2OP
Molecular Weight524.74 g/mol
Exact Mass524.41
IUPAC Namebutyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline
SMILESCC.CC.CC1CCCCC1.CCCCPCC.CNc1c(C)cc(C)cc1C(F)(F)F.NC=O
InChIInChI=1S/C10H12F3N.C7H14.C6H15P.2C2H6.CH3NO/c1-6-4-7(2)9(14-3)8(5-6)10(11,12)13;1-7-5-3-2-4-6-7;1-3-5-6-7-4-2;2*1-2;2-1-3/h4-5,14H,1-3H3;7H,2-6H2,1H3;7H,3-6H2,1-2H3;2*1-2H3;1H,(H2,2,3)
InChIKeyKYLUMNXOKLYTSQ-UHFFFAOYSA-N
XLogP9.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline?
The IUPAC name of butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline (CID 143122893) is butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline.
What is the SMILES notation for butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline?
The canonical SMILES for butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline is CC.CC.CC1CCCCC1.CCCCPCC.CNc1c(C)cc(C)cc1C(F)(F)F.NC=O.
What is the InChIKey of butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline?
The InChIKey is KYLUMNXOKLYTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N.C7H14.C6H15P.2C2H6.CH3NO/c1-6-4-7(2)9(14-3)8(5-6)10(11,12)13;1-7-5-3-2-4-6-7;1-3-5-6-7-4-2;2*1-2;2-1-3/h4-5,14H,1-3H3;7H,2-6H2,1H3;7H,3-6H2,1-2H3;2*1-2H3;1H,(H2,2,3).
What are the key properties of butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline?
butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline has a molecular weight of 524.74 g/mol, XLogP of 9.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(ethyl)phosphane;ethane;formamide;methylcyclohexane;N,2,4-trimethyl-6-(trifluoromethyl)aniline is sourced from PubChem (CID 143122893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).