N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide

C30H46Cl2F5N5O4 — CID 167446461

IUPACN-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide
SMILESCC.CC(C)(C)C.CC(C)NC(=O)C(F)(F)C(F)(F)F.CC1CC(C#N)N(C(=O)CN(C)C=O)C1.O=CN(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C10H15N3O2.C7H5Cl2NO.C6H8F5NO.C5H12.C2H6/c1-8-3-9(4-11)13(5-8)10(15)6-12(2)7-14;8-6-1-3-7(4-2-6)10(9)5-11;1-3(2)12-4(13)5(7,8)6(9,10)11;1-5(2,3)4;1-2/h7-9H,3,5-6H2,1-2H3;1-5H;3H,1-2H3,(H,12,13);1-4H3;1-2H3
InChIKeySFZZIGKVJZHLHF-UHFFFAOYSA-N
MW706.63 g/mol
LogP7.08
Rot. Bonds7

About N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide

N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide (PubChem CID 167446461) has the molecular formula C30H46Cl2F5N5O4 and a molecular weight of 706.63 g/mol. Its IUPAC name is N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide
PubChem CID167446461
Molecular FormulaC30H46Cl2F5N5O4
Molecular Weight706.63 g/mol
Exact Mass705.28
IUPAC NameN-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide
SMILESCC.CC(C)(C)C.CC(C)NC(=O)C(F)(F)C(F)(F)F.CC1CC(C#N)N(C(=O)CN(C)C=O)C1.O=CN(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C10H15N3O2.C7H5Cl2NO.C6H8F5NO.C5H12.C2H6/c1-8-3-9(4-11)13(5-8)10(15)6-12(2)7-14;8-6-1-3-7(4-2-6)10(9)5-11;1-3(2)12-4(13)5(7,8)6(9,10)11;1-5(2,3)4;1-2/h7-9H,3,5-6H2,1-2H3;1-5H;3H,1-2H3,(H,12,13);1-4H3;1-2H3
InChIKeySFZZIGKVJZHLHF-UHFFFAOYSA-N
XLogP7.08
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.63
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide?
The IUPAC name of N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide (CID 167446461) is N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide.
What is the SMILES notation for N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide?
The canonical SMILES for N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide is CC.CC(C)(C)C.CC(C)NC(=O)C(F)(F)C(F)(F)F.CC1CC(C#N)N(C(=O)CN(C)C=O)C1.O=CN(Cl)c1ccc(Cl)cc1.
What is the InChIKey of N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide?
The InChIKey is SFZZIGKVJZHLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2.C7H5Cl2NO.C6H8F5NO.C5H12.C2H6/c1-8-3-9(4-11)13(5-8)10(15)6-12(2)7-14;8-6-1-3-7(4-2-6)10(9)5-11;1-3(2)12-4(13)5(7,8)6(9,10)11;1-5(2,3)4;1-2/h7-9H,3,5-6H2,1-2H3;1-5H;3H,1-2H3,(H,12,13);1-4H3;1-2H3.
What are the key properties of N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide?
N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide has a molecular weight of 706.63 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-(4-chlorophenyl)formamide;N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-N-methylformamide;2,2-dimethylpropane;ethane;2,2,3,3,3-pentafluoro-N-propan-2-ylpropanamide is sourced from PubChem (CID 167446461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).