2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine

C29H31Cl3F2N2O — CID 143704139

IUPAC2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine
SMILESCCc1cc(Cl)ccc1Cl.C[C@H]1CCN(C)C1.Cc1ccc(C#N)c(Cl)c1.O=Cc1cc(F)cc(F)c1
InChIInChI=1S/C8H8Cl2.C8H6ClN.C7H4F2O.C6H13N/c1-2-6-5-7(9)3-4-8(6)10;1-6-2-3-7(5-10)8(9)4-6;8-6-1-5(4-10)2-7(9)3-6;1-6-3-4-7(2)5-6/h3-5H,2H2,1H3;2-4H,1H3;1-4H;6H,3-5H2,1-2H3/t;;;6-/m...0/s1
InChIKeyYBYZYRMQFMGHTQ-OPUFCMHASA-N
MW567.94 g/mol
LogP8.81
Rot. Bonds2

About 2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine

2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine (PubChem CID 143704139) has the molecular formula C29H31Cl3F2N2O and a molecular weight of 567.94 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine
PubChem CID143704139
Molecular FormulaC29H31Cl3F2N2O
Molecular Weight567.94 g/mol
Exact Mass566.15
IUPAC Name2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine
SMILESCCc1cc(Cl)ccc1Cl.C[C@H]1CCN(C)C1.Cc1ccc(C#N)c(Cl)c1.O=Cc1cc(F)cc(F)c1
InChIInChI=1S/C8H8Cl2.C8H6ClN.C7H4F2O.C6H13N/c1-2-6-5-7(9)3-4-8(6)10;1-6-2-3-7(5-10)8(9)4-6;8-6-1-5(4-10)2-7(9)3-6;1-6-3-4-7(2)5-6/h3-5H,2H2,1H3;2-4H,1H3;1-4H;6H,3-5H2,1-2H3/t;;;6-/m...0/s1
InChIKeyYBYZYRMQFMGHTQ-OPUFCMHASA-N
XLogP8.81
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.94
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine?
The IUPAC name of 2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine (CID 143704139) is 2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine is CCc1cc(Cl)ccc1Cl.C[C@H]1CCN(C)C1.Cc1ccc(C#N)c(Cl)c1.O=Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine?
The InChIKey is YBYZYRMQFMGHTQ-OPUFCMHASA-N. The full InChI is InChI=1S/C8H8Cl2.C8H6ClN.C7H4F2O.C6H13N/c1-2-6-5-7(9)3-4-8(6)10;1-6-2-3-7(5-10)8(9)4-6;8-6-1-5(4-10)2-7(9)3-6;1-6-3-4-7(2)5-6/h3-5H,2H2,1H3;2-4H,1H3;1-4H;6H,3-5H2,1-2H3/t;;;6-/m...0/s1.
What are the key properties of 2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine?
2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine has a molecular weight of 567.94 g/mol, XLogP of 8.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine is sourced from PubChem (CID 143704139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).