carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline

C34H44FN2- — CID 159709397

IUPACcarbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline
SMILESCc1ccc(N(CC(C)C)c2ccccc2)c(C)c1.Cc1ccc(Nc2ccccc2)c(C)c1.[2H]CF.[CH3-]
InChIInChI=1S/C18H23N.C14H15N.CH3F.CH3/c1-14(2)13-19(17-8-6-5-7-9-17)18-11-10-15(3)12-16(18)4;1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13;1-2;/h5-12,14H,13H2,1-4H3;3-10,15H,1-2H3;1H3;1H3/q;;;-1/i;;1D;
InChIKeyMYQDCOJWFSQEOE-XZVVQQHRSA-N
MW500.74 g/mol
LogP10.18
Rot. Bonds6

About carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline

carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline (PubChem CID 159709397) has the molecular formula C34H44FN2- and a molecular weight of 500.74 g/mol. Its IUPAC name is carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline.

Molecular Properties

Compound Namecarbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline
PubChem CID159709397
Molecular FormulaC34H44FN2-
Molecular Weight500.74 g/mol
Exact Mass500.36
IUPAC Namecarbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline
SMILESCc1ccc(N(CC(C)C)c2ccccc2)c(C)c1.Cc1ccc(Nc2ccccc2)c(C)c1.[2H]CF.[CH3-]
InChIInChI=1S/C18H23N.C14H15N.CH3F.CH3/c1-14(2)13-19(17-8-6-5-7-9-17)18-11-10-15(3)12-16(18)4;1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13;1-2;/h5-12,14H,13H2,1-4H3;3-10,15H,1-2H3;1H3;1H3/q;;;-1/i;;1D;
InChIKeyMYQDCOJWFSQEOE-XZVVQQHRSA-N
XLogP10.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline?
The IUPAC name of carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline (CID 159709397) is carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline.
What is the SMILES notation for carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline?
The canonical SMILES for carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline is Cc1ccc(N(CC(C)C)c2ccccc2)c(C)c1.Cc1ccc(Nc2ccccc2)c(C)c1.[2H]CF.[CH3-].
What is the InChIKey of carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline?
The InChIKey is MYQDCOJWFSQEOE-XZVVQQHRSA-N. The full InChI is InChI=1S/C18H23N.C14H15N.CH3F.CH3/c1-14(2)13-19(17-8-6-5-7-9-17)18-11-10-15(3)12-16(18)4;1-11-8-9-14(12(2)10-11)15-13-6-4-3-5-7-13;1-2;/h5-12,14H,13H2,1-4H3;3-10,15H,1-2H3;1H3;1H3/q;;;-1/i;;1D;.
What are the key properties of carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline?
carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline has a molecular weight of 500.74 g/mol, XLogP of 10.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;deuterio(fluoro)methane;2,4-dimethyl-N-(2-methylpropyl)-N-phenylaniline;2,4-dimethyl-N-phenylaniline is sourced from PubChem (CID 159709397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).