1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide

About 1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide

1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide (PubChem CID 166167730) has the molecular formula C35H41Cl2F2N3O3 and a molecular weight of 660.63 g/mol. Its IUPAC name is 1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide.

Molecular Properties

Compound Name	1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide
PubChem CID	166167730
Molecular Formula	C35H41Cl2F2N3O3
Molecular Weight	660.63 g/mol
Exact Mass	659.25
IUPAC Name	1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide
SMILES	CC(C)(C)CC1CCC(c2cccc(Cl)c2F)C1C#N.CCCNC(=O)c1ccc(NC=O)c(OC)c1.Fc1ccccc1Cl
InChI	InChI=1S/C17H21ClFN.C12H16N2O3.C6H4ClF/c1-17(2,3)9-11-7-8-12(14(11)10-20)13-5-4-6-15(18)16(13)19;1-3-6-13-12(16)9-4-5-10(14-8-15)11(7-9)17-2;7-5-3-1-2-4-6(5)8/h4-6,11-12,14H,7-9H2,1-3H3;4-5,7-8H,3,6H2,1-2H3,(H,13,16)(H,14,15);1-4H
InChIKey	AOCDMHHRNJCQHB-UHFFFAOYSA-N
XLogP	9.43
TPSA	91.22 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide?

The IUPAC name of 1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide (CID 166167730) is 1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide.

What is the SMILES notation for 1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide?

The canonical SMILES for 1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide is CC(C)(C)CC1CCC(c2cccc(Cl)c2F)C1C#N.CCCNC(=O)c1ccc(NC=O)c(OC)c1.Fc1ccccc1Cl.

What is the InChIKey of 1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide?

The InChIKey is AOCDMHHRNJCQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN.C12H16N2O3.C6H4ClF/c1-17(2,3)9-11-7-8-12(14(11)10-20)13-5-4-6-15(18)16(13)19;1-3-6-13-12(16)9-4-5-10(14-8-15)11(7-9)17-2;7-5-3-1-2-4-6(5)8/h4-6,11-12,14H,7-9H2,1-3H3;4-5,7-8H,3,6H2,1-2H3,(H,13,16)(H,14,15);1-4H.

What are the key properties of 1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide?

1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide has a molecular weight of 660.63 g/mol, XLogP of 9.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-fluorobenzene;2-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)cyclopentane-1-carbonitrile;4-formamido-3-methoxy-N-propylbenzamide is sourced from PubChem (CID 166167730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).